4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide

C31H38N6O4 — CID 68992946

IUPAC4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
SMILESCC[C@@]1(C)CN(c2ccccc2)c2nc(Nc3ccc(C(=O)NC4CCC(O)CC4)cc3OC)ncc2N(C)C1=O
InChIInChI=1S/C31H38N6O4/c1-5-31(2)19-37(22-9-7-6-8-10-22)27-25(36(3)29(31)40)18-32-30(35-27)34-24-16-11-20(17-26(24)41-4)28(39)33-21-12-14-23(38)15-13-21/h6-11,16-18,21,23,38H,5,12-15,19H2,1-4H3,(H,33,39)(H,32,34,35)/t21?,23?,31-/m0/s1
InChIKeyKYYXCOPDBXEMKA-SGSZRKLKSA-N
MW558.68 g/mol
LogP4.79
Rot. Bonds7

About 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide

4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide (PubChem CID 68992946) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
PubChem CID68992946
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
SMILESCC[C@@]1(C)CN(c2ccccc2)c2nc(Nc3ccc(C(=O)NC4CCC(O)CC4)cc3OC)ncc2N(C)C1=O
InChIInChI=1S/C31H38N6O4/c1-5-31(2)19-37(22-9-7-6-8-10-22)27-25(36(3)29(31)40)18-32-30(35-27)34-24-16-11-20(17-26(24)41-4)28(39)33-21-12-14-23(38)15-13-21/h6-11,16-18,21,23,38H,5,12-15,19H2,1-4H3,(H,33,39)(H,32,34,35)/t21?,23?,31-/m0/s1
InChIKeyKYYXCOPDBXEMKA-SGSZRKLKSA-N
XLogP4.79
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide 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-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
CID 67117776
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxycyclopentyl)-3-methoxybenzamide
CID 76653312
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58015035
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
N-benzyl-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-phenylethyl)benzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 158118902
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912
4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 67076416
N-(1-benzylpiperidin-4-yl)-3-methoxy-4-[[5-methyl-9-(2-methylphenyl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 58153862
CID 174041610
CID 174041610
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide?
The IUPAC name of 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide (CID 68992946) is 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide?
The canonical SMILES for 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide is CC[C@@]1(C)CN(c2ccccc2)c2nc(Nc3ccc(C(=O)NC4CCC(O)CC4)cc3OC)ncc2N(C)C1=O.
What is the InChIKey of 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide?
The InChIKey is KYYXCOPDBXEMKA-SGSZRKLKSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-5-31(2)19-37(22-9-7-6-8-10-22)27-25(36(3)29(31)40)18-32-30(35-27)34-24-16-11-20(17-26(24)41-4)28(39)33-21-12-14-23(38)15-13-21/h6-11,16-18,21,23,38H,5,12-15,19H2,1-4H3,(H,33,39)(H,32,34,35)/t21?,23?,31-/m0/s1.
What are the key properties of 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide?
4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide has a molecular weight of 558.68 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide is sourced from PubChem (CID 68992946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).