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

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

3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 58154042) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name	3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID	58154042
Molecular Formula	C24H32N6O4
Molecular Weight	468.56 g/mol
Exact Mass	468.25
IUPAC Name	3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide
SMILES	COCCNC(=O)c1ccc(OC)c(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)c1
InChI	InChI=1S/C24H32N6O4/c1-29-19-15-26-24(28-22(19)30(12-10-21(29)31)17-6-4-5-7-17)27-18-14-16(8-9-20(18)34-3)23(32)25-11-13-33-2/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,25,32)(H,26,27,28)
InChIKey	CPKOUVPLBBJYQF-UHFFFAOYSA-N
XLogP	2.72
TPSA	108.92 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide?

The IUPAC name of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide (CID 58154042) is 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC)c(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)c1.

What is the InChIKey of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide?

The InChIKey is CPKOUVPLBBJYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-29-19-15-26-24(28-22(19)30(12-10-21(29)31)17-6-4-5-7-17)27-18-14-16(8-9-20(18)34-3)23(32)25-11-13-33-2/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,25,32)(H,26,27,28).

What are the key properties of 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide?

3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 468.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 58154042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).