7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one

C28H35FN6O — CID 163404396

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3cccc4ccccc34)[nH]c(=O)c2cc1F
InChIInChI=1S/C28H35FN6O/c29-24-18-23-25(19-26(24)33-17-7-16-32-14-4-3-13-31-15-6-12-30)34-27(35-28(23)36)22-11-5-9-20-8-1-2-10-21(20)22/h1-2,5,8-11,18-19,31-33H,3-4,6-7,12-17,30H2,(H,34,35,36)
InChIKeyXZEPPTOPFOBALM-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.99
Rot. Bonds14

About 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one (PubChem CID 163404396) has the molecular formula C28H35FN6O and a molecular weight of 490.63 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one
PubChem CID163404396
Molecular FormulaC28H35FN6O
Molecular Weight490.63 g/mol
Exact Mass490.29
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3cccc4ccccc34)[nH]c(=O)c2cc1F
InChIInChI=1S/C28H35FN6O/c29-24-18-23-25(19-26(24)33-17-7-16-32-14-4-3-13-31-15-6-12-30)34-27(35-28(23)36)22-11-5-9-20-8-1-2-10-21(20)22/h1-2,5,8-11,18-19,31-33H,3-4,6-7,12-17,30H2,(H,34,35,36)
InChIKeyXZEPPTOPFOBALM-UHFFFAOYSA-N
XLogP3.99
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.99
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]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one (CID 163404396) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one is NCCCNCCCCNCCCNc1cc2nc(-c3cccc4ccccc34)[nH]c(=O)c2cc1F.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one?
The InChIKey is XZEPPTOPFOBALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O/c29-24-18-23-25(19-26(24)33-17-7-16-32-14-4-3-13-31-15-6-12-30)34-27(35-28(23)36)22-11-5-9-20-8-1-2-10-21(20)22/h1-2,5,8-11,18-19,31-33H,3-4,6-7,12-17,30H2,(H,34,35,36).
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one has a molecular weight of 490.63 g/mol, XLogP of 3.99, 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]-6-fluoro-2-naphthalen-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 163404396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).