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

C24H32N6O3 — CID 25004954

IUPAC4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)c(OC)c1
InChIInChI=1S/C24H32N6O3/c1-4-12-25-23(32)16-9-10-18(20(14-16)33-3)27-24-26-15-19-22(28-24)30(17-7-5-6-8-17)13-11-21(31)29(19)2/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,25,32)(H,26,27,28)
InChIKeyYAKQWIKIJFWJTR-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.48
Rot. Bonds7

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

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide (PubChem CID 25004954) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
PubChem CID25004954
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)c(OC)c1
InChIInChI=1S/C24H32N6O3/c1-4-12-25-23(32)16-9-10-18(20(14-16)33-3)27-24-26-15-19-22(28-24)30(17-7-5-6-8-17)13-11-21(31)29(19)2/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,25,32)(H,26,27,28)
InChIKeyYAKQWIKIJFWJTR-UHFFFAOYSA-N
XLogP3.48
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58154129
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
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
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
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 58153933
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-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
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25002852
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
CID 25003203
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 25003574
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
3-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 68683728

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide?
The IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide (CID 25004954) is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide is CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCC(=O)N3C)c(OC)c1.
What is the InChIKey of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide?
The InChIKey is YAKQWIKIJFWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-4-12-25-23(32)16-9-10-18(20(14-16)33-3)27-24-26-15-19-22(28-24)30(17-7-5-6-8-17)13-11-21(31)29(19)2/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,25,32)(H,26,27,28).
What are the key properties of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide?
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide is sourced from PubChem (CID 25004954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).