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

C23H23ClN6O — CID 56946692

IUPAC9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1
InChIInChI=1S/C23H23ClN6O/c1-29-8-10-30(11-9-29)18-5-3-17(4-6-18)26-23-25-14-15-12-21(31)27-20-13-16(24)2-7-19(20)22(15)28-23/h2-7,13-14H,8-12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyLIXHSYCKAGJUFP-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.79
Rot. Bonds3

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

9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946692) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946692
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1
InChIInChI=1S/C23H23ClN6O/c1-29-8-10-30(11-9-29)18-5-3-17(4-6-18)26-23-25-14-15-12-21(31)27-20-13-16(24)2-7-19(20)22(15)28-23/h2-7,13-14H,8-12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyLIXHSYCKAGJUFP-UHFFFAOYSA-N
XLogP3.79
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946692) is 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1.
What is the InChIKey of 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is LIXHSYCKAGJUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-29-8-10-30(11-9-29)18-5-3-17(4-6-18)26-23-25-14-15-12-21(31)27-20-13-16(24)2-7-19(20)22(15)28-23/h2-7,13-14H,8-12H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 434.93 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).