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

C25H34ClFN6O — CID 163404489

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one
SMILESCc1cccc(Cl)c1-c1nc2cc(NCCCNCCCCNCCCN)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C25H34ClFN6O/c1-17-7-4-8-19(26)23(17)24-32-21-16-22(20(27)15-18(21)25(34)33-24)31-14-6-13-30-11-3-2-10-29-12-5-9-28/h4,7-8,15-16,29-31H,2-3,5-6,9-14,28H2,1H3,(H,32,33,34)
InChIKeyLXVIFDSVLOUETI-UHFFFAOYSA-N
MW489.04 g/mol
LogP3.80
Rot. Bonds14

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

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one (PubChem CID 163404489) has the molecular formula C25H34ClFN6O and a molecular weight of 489.04 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one
PubChem CID163404489
Molecular FormulaC25H34ClFN6O
Molecular Weight489.04 g/mol
Exact Mass488.25
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one
SMILESCc1cccc(Cl)c1-c1nc2cc(NCCCNCCCCNCCCN)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C25H34ClFN6O/c1-17-7-4-8-19(26)23(17)24-32-21-16-22(20(27)15-18(21)25(34)33-24)31-14-6-13-30-11-3-2-10-29-12-5-9-28/h4,7-8,15-16,29-31H,2-3,5-6,9-14,28H2,1H3,(H,32,33,34)
InChIKeyLXVIFDSVLOUETI-UHFFFAOYSA-N
XLogP3.80
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.80
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-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one (CID 163404489) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one is Cc1cccc(Cl)c1-c1nc2cc(NCCCNCCCCNCCCN)c(F)cc2c(=O)[nH]1.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one?
The InChIKey is LXVIFDSVLOUETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN6O/c1-17-7-4-8-19(26)23(17)24-32-21-16-22(20(27)15-18(21)25(34)33-24)31-14-6-13-30-11-3-2-10-29-12-5-9-28/h4,7-8,15-16,29-31H,2-3,5-6,9-14,28H2,1H3,(H,32,33,34).
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-(2-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one has a molecular weight of 489.04 g/mol, XLogP of 3.80, 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-chloro-6-methylphenyl)-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 163404489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).