KSE

7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

Created:	2010-01-12
Last modified:	2011-06-04

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1 entries where KSE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	16

2D diagram of KSE

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Chemical Component Summary
Name	7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	7-[(2-azanyl-2-methyl-propyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula	C₂₀ H₂₇ N₇ O₃
Molecular Weight	413.473
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NCC(C)(C)N
Canonical SMILES	CACTVS	3.352	COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)NCC(C)(C)N
InChI	InChI	1.03	InChI=1S/C20H27N7O3/c1-11-6-15(23-10-20(2,3)22)27-19(24-11)16(17(21)28)18(26-27)25-12-7-13(29-4)9-14(8-12)30-5/h6-9,23H,10,22H2,1-5H3,(H2,21,28)(H,25,26)
InChIKey	InChI	1.03	BMQFLKKGNQVSNN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16743447
ChEMBL	CHEMBL260114

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.