92M

9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one

Created:	2009-05-05
Last modified:	2020-06-05

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1 entries where 92M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	12

2D diagram of 92M

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Chemical Component Summary
Name	9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one
Synonyms	9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one
Systematic Name (OpenEye OEToolkits)	9-cyclopentyl-2-[[4-(4-hydroxypiperidin-1-yl)-2-methoxy-phenyl]amino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
Formula	C₂₅ H₃₄ N₆ O₃
Molecular Weight	466.576
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C
SMILES	CACTVS	3.341	COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
SMILES	OpenEye OEToolkits	1.5.0	CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O
Canonical SMILES	CACTVS	3.341	COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O
InChI	InChI	1.03	InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
InChIKey	InChI	1.03	KBILTEUAXWLXKP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1230645
PubChem	25271586
ChEMBL	CHEMBL1230645

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.