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

C24H25ClN6O — CID 56946801

IUPAC9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1
InChIInChI=1S/C24H25ClN6O/c1-30-7-9-31(10-8-30)15-16-3-2-4-19(11-16)27-24-26-14-17-12-22(32)28-21-13-18(25)5-6-20(21)23(17)29-24/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyWHFMFBKDGPWVTN-UHFFFAOYSA-N
MW448.96 g/mol
LogP3.78
Rot. Bonds4

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

9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946801) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946801
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1
InChIInChI=1S/C24H25ClN6O/c1-30-7-9-31(10-8-30)15-16-3-2-4-19(11-16)27-24-26-14-17-12-22(32)28-21-13-18(25)5-6-20(21)23(17)29-24/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyWHFMFBKDGPWVTN-UHFFFAOYSA-N
XLogP3.78
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946801) is 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1.
What is the InChIKey of 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is WHFMFBKDGPWVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-30-7-9-31(10-8-30)15-16-3-2-4-19(11-16)27-24-26-14-17-12-22(32)28-21-13-18(25)5-6-20(21)23(17)29-24/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 448.96 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).