4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide

C24H22ClN5O2 — CID 56946694

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C24H22ClN5O2/c25-16-7-10-19-20(12-16)29-21(31)11-15-13-26-24(30-22(15)19)28-18-8-5-14(6-9-18)23(32)27-17-3-1-2-4-17/h5-10,12-13,17H,1-4,11H2,(H,27,32)(H,29,31)(H,26,28,30)
InChIKeyFFZVYDXVTYFQQL-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.71
Rot. Bonds4

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide (PubChem CID 56946694) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide
PubChem CID56946694
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide
SMILESO=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C24H22ClN5O2/c25-16-7-10-19-20(12-16)29-21(31)11-15-13-26-24(30-22(15)19)28-18-8-5-14(6-9-18)23(32)27-17-3-1-2-4-17/h5-10,12-13,17H,1-4,11H2,(H,27,32)(H,29,31)(H,26,28,30)
InChIKeyFFZVYDXVTYFQQL-UHFFFAOYSA-N
XLogP4.71
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide (CID 56946694) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide is O=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide?
The InChIKey is FFZVYDXVTYFQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-16-7-10-19-20(12-16)29-21(31)11-15-13-26-24(30-22(15)19)28-18-8-5-14(6-9-18)23(32)27-17-3-1-2-4-17/h5-10,12-13,17H,1-4,11H2,(H,27,32)(H,29,31)(H,26,28,30).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide has a molecular weight of 447.93 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide is sourced from PubChem (CID 56946694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).