4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen

C34H47N7O3 — CID 144712562

IUPAC4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen
SMILESCCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.[H][H].[H][H]
InChIInChI=1S/C34H43N7O3.2H2/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23;;/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38);2*1H
InChIKeyXSMOSFMFRJLVNW-UHFFFAOYSA-N
MW601.80 g/mol
LogP5.79
Rot. Bonds8

About 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen

4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen (PubChem CID 144712562) has the molecular formula C34H47N7O3 and a molecular weight of 601.80 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen
PubChem CID144712562
Molecular FormulaC34H47N7O3
Molecular Weight601.80 g/mol
Exact Mass601.37
IUPAC Name4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen
SMILESCCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.[H][H].[H][H]
InChIInChI=1S/C34H43N7O3.2H2/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23;;/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38);2*1H
InChIKeyXSMOSFMFRJLVNW-UHFFFAOYSA-N
XLogP5.79
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen with MolForge

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Related Compounds

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
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
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
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-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-[[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
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-[[(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
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
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)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen?
The IUPAC name of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen (CID 144712562) is 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen.
What is the SMILES notation for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen?
The canonical SMILES for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen is CCN1C(=O)CC(c2ccccc2)N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21.[H][H].[H][H].
What is the InChIKey of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen?
The InChIKey is XSMOSFMFRJLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O3.2H2/c1-4-40-29-22-35-34(37-27-15-14-24(20-30(27)44-3)33(43)36-25-16-18-39(2)19-17-25)38-32(29)41(26-12-8-9-13-26)28(21-31(40)42)23-10-6-5-7-11-23;;/h5-7,10-11,14-15,20,22,25-26,28H,4,8-9,12-13,16-19,21H2,1-3H3,(H,36,43)(H,35,37,38);2*1H.
What are the key properties of 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen?
4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen has a molecular weight of 601.80 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-ethyl-6-oxo-8-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;molecular hydrogen is sourced from PubChem (CID 144712562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).