7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one

C24H32ClFN6O — CID 163404364

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3ccccc3Cl)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H32ClFN6O/c25-19-8-2-1-7-17(19)23-31-21-16-22(20(26)15-18(21)24(33)32-23)30-14-6-13-29-11-4-3-10-28-12-5-9-27/h1-2,7-8,15-16,28-30H,3-6,9-14,27H2,(H,31,32,33)
InChIKeyUEAYNKFJXGVWBQ-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.49
Rot. Bonds14

About 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one (PubChem CID 163404364) has the molecular formula C24H32ClFN6O and a molecular weight of 475.01 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one
PubChem CID163404364
Molecular FormulaC24H32ClFN6O
Molecular Weight475.01 g/mol
Exact Mass474.23
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3ccccc3Cl)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H32ClFN6O/c25-19-8-2-1-7-17(19)23-31-21-16-22(20(26)15-18(21)24(33)32-23)30-14-6-13-29-11-4-3-10-28-12-5-9-27/h1-2,7-8,15-16,28-30H,3-6,9-14,27H2,(H,31,32,33)
InChIKeyUEAYNKFJXGVWBQ-UHFFFAOYSA-N
XLogP3.49
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one (CID 163404364) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one is NCCCNCCCCNCCCNc1cc2nc(-c3ccccc3Cl)[nH]c(=O)c2cc1F.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one?
The InChIKey is UEAYNKFJXGVWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN6O/c25-19-8-2-1-7-17(19)23-31-21-16-22(20(26)15-18(21)24(33)32-23)30-14-6-13-29-11-4-3-10-28-12-5-9-27/h1-2,7-8,15-16,28-30H,3-6,9-14,27H2,(H,31,32,33).
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one has a molecular weight of 475.01 g/mol, XLogP of 3.49, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chlorophenyl)-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 163404364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).