4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H39N7O3 — CID 25015463

IUPAC4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[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(C1CCCCC1)CCC(=O)N2C
InChIInChI=1S/C28H39N7O3/c1-33-14-11-20(12-15-33)30-27(37)19-9-10-22(24(17-19)38-3)31-28-29-18-23-26(32-28)35(16-13-25(36)34(23)2)21-7-5-4-6-8-21/h9-10,17-18,20-21H,4-8,11-16H2,1-3H3,(H,30,37)(H,29,31,32)
InChIKeyLRDRLMCOSRRVKE-UHFFFAOYSA-N
MW521.67 g/mol
LogP3.56
Rot. Bonds6

About 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 25015463) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID25015463
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[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(C1CCCCC1)CCC(=O)N2C
InChIInChI=1S/C28H39N7O3/c1-33-14-11-20(12-15-33)30-27(37)19-9-10-22(24(17-19)38-3)31-28-29-18-23-26(32-28)35(16-13-25(36)34(23)2)21-7-5-4-6-8-21/h9-10,17-18,20-21H,4-8,11-16H2,1-3H3,(H,30,37)(H,29,31,32)
InChIKeyLRDRLMCOSRRVKE-UHFFFAOYSA-N
XLogP3.56
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(9-cyclohexyl-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 25015463) is 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[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-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[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(C1CCCCC1)CCC(=O)N2C.
What is the InChIKey of 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LRDRLMCOSRRVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-33-14-11-20(12-15-33)30-27(37)19-9-10-22(24(17-19)38-3)31-28-29-18-23-26(32-28)35(16-13-25(36)34(23)2)21-7-5-4-6-8-21/h9-10,17-18,20-21H,4-8,11-16H2,1-3H3,(H,30,37)(H,29,31,32).
What are the key properties of 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 521.67 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 25015463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).