79D

4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Created:	2016-09-15
Last modified:	2017-02-22

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1 entries where 79D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	1
Bond Count	83
Aromatic Bond Count	17

2D diagram of 79D

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Chemical Component Summary
Name	4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)	4-[[(6~{R})-7-cyano-5-cyclopentyl-6-ethyl-6~{H}-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
Formula	C₃₀ H₃₇ N₉ O₂
Molecular Weight	555.674
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N
SMILES	CACTVS	3.385	CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
SMILES	OpenEye OEToolkits	2.0.6	CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N
Canonical SMILES	CACTVS	3.385	CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N
InChI	InChI	1.03	InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1
InChIKey	InChI	1.03	UJEXFMKGBVBXPF-XMMPIXPASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4074778
PubChem	124201651
ChEMBL	CHEMBL4074778

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