9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C25H27ClN6O — CID 71073401

IUPAC9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ncc(CCNC2CCCC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2
InChIInChI=1S/C25H27ClN6O/c1-15-21(10-16(13-28-15)8-9-27-19-4-2-3-5-19)31-25-29-14-17-11-23(33)30-22-12-18(26)6-7-20(22)24(17)32-25/h6-7,10,12-14,19,27H,2-5,8-9,11H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyDQQKRHYXWVHRHE-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.81
Rot. Bonds6

About 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 71073401) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID71073401
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1ncc(CCNC2CCCC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2
InChIInChI=1S/C25H27ClN6O/c1-15-21(10-16(13-28-15)8-9-27-19-4-2-3-5-19)31-25-29-14-17-11-23(33)30-22-12-18(26)6-7-20(22)24(17)32-25/h6-7,10,12-14,19,27H,2-5,8-9,11H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyDQQKRHYXWVHRHE-UHFFFAOYSA-N
XLogP4.81
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 71073401) is 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1ncc(CCNC2CCCC2)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=O)C2.
What is the InChIKey of 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is DQQKRHYXWVHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-15-21(10-16(13-28-15)8-9-27-19-4-2-3-5-19)31-25-29-14-17-11-23(33)30-22-12-18(26)6-7-20(22)24(17)32-25/h6-7,10,12-14,19,27H,2-5,8-9,11H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 462.99 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[5-[2-(cyclopentylamino)ethyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 71073401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).