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

C22H22ClN7O — CID 68520221

IUPAC9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1
InChIInChI=1S/C22H22ClN7O/c1-29-4-6-30(7-5-29)17-10-16(12-24-13-17)26-22-25-11-14-8-20(31)27-19-9-15(23)2-3-18(19)21(14)28-22/h2-3,9-13H,4-8H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyCQRKQYGTOOTLMC-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.18
Rot. Bonds3

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

9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 68520221) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID68520221
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1
InChIInChI=1S/C22H22ClN7O/c1-29-4-6-30(7-5-29)17-10-16(12-24-13-17)26-22-25-11-14-8-20(31)27-19-9-15(23)2-3-18(19)21(14)28-22/h2-3,9-13H,4-8H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyCQRKQYGTOOTLMC-UHFFFAOYSA-N
XLogP3.18
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 68520221) is 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN1CCN(c2cncc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1.
What is the InChIKey of 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is CQRKQYGTOOTLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-29-4-6-30(7-5-29)17-10-16(12-24-13-17)26-22-25-11-14-8-20(31)27-19-9-15(23)2-3-18(19)21(14)28-22/h2-3,9-13H,4-8H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 435.92 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 68520221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).