3P0

2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile

Created:	2014-09-30
Last modified:	2014-12-24

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1 entries where 3P0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	0
Bond Count	90
Aromatic Bond Count	18

2D diagram of 3P0

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Chemical Component Summary
Name	2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
Systematic Name (OpenEye OEToolkits)	2-[8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]-1-oxidanylidene-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile
Formula	C₃₆ H₃₈ F N₇ O₃
Molecular Weight	635.73
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C
InChI	InChI	1.03	InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
InChIKey	InChI	1.03	AGMLIXLHTZGRPZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46908706
ChEMBL	CHEMBL3358341

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