4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H41N7O3 — CID 146407442

IUPAC4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)C(O)N2C
InChIInChI=1S/C28H41N7O3/c1-18-17-35(21-7-5-6-8-21)25-23(34(3)27(18)37)16-29-28(32-25)31-22-10-9-19(15-24(22)38-4)26(36)30-20-11-13-33(2)14-12-20/h9-10,15-16,18,20-21,27,37H,5-8,11-14,17H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyJAQFSPLXFLVFGX-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.21
Rot. Bonds6

About 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 146407442) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID146407442
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC Name4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)C(O)N2C
InChIInChI=1S/C28H41N7O3/c1-18-17-35(21-7-5-6-8-21)25-23(34(3)27(18)37)16-29-28(32-25)31-22-10-9-19(15-24(22)38-4)26(36)30-20-11-13-33(2)14-12-20/h9-10,15-16,18,20-21,27,37H,5-8,11-14,17H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyJAQFSPLXFLVFGX-UHFFFAOYSA-N
XLogP3.21
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[(9-cyclopentyl-7-ethynyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 143783258
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 159670193
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
4-[[7,7-difluoro-5-methyl-9-[(3R)-3-methylcyclopentyl]-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25255105

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 146407442) is 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)C(O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is JAQFSPLXFLVFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-18-17-35(21-7-5-6-8-21)25-23(34(3)27(18)37)16-29-28(32-25)31-22-10-9-19(15-24(22)38-4)26(36)30-20-11-13-33(2)14-12-20/h9-10,15-16,18,20-21,27,37H,5-8,11-14,17H2,1-4H3,(H,30,36)(H,29,31,32).
What are the key properties of 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 523.68 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-6-hydroxy-5,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 146407442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).