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

C24H30Cl3FN6O — CID 163404436

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3ccc(Cl)c(Cl)c3Cl)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H30Cl3FN6O/c25-17-6-5-15(21(26)22(17)27)23-33-19-14-20(18(28)13-16(19)24(35)34-23)32-12-4-11-31-9-2-1-8-30-10-3-7-29/h5-6,13-14,30-32H,1-4,7-12,29H2,(H,33,34,35)
InChIKeyPBXWRVBNHHNYIK-UHFFFAOYSA-N
MW543.90 g/mol
LogP4.80
Rot. Bonds14

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

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one (PubChem CID 163404436) has the molecular formula C24H30Cl3FN6O and a molecular weight of 543.90 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one
PubChem CID163404436
Molecular FormulaC24H30Cl3FN6O
Molecular Weight543.90 g/mol
Exact Mass542.15
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one
SMILESNCCCNCCCCNCCCNc1cc2nc(-c3ccc(Cl)c(Cl)c3Cl)[nH]c(=O)c2cc1F
InChIInChI=1S/C24H30Cl3FN6O/c25-17-6-5-15(21(26)22(17)27)23-33-19-14-20(18(28)13-16(19)24(35)34-23)32-12-4-11-31-9-2-1-8-30-10-3-7-29/h5-6,13-14,30-32H,1-4,7-12,29H2,(H,33,34,35)
InChIKeyPBXWRVBNHHNYIK-UHFFFAOYSA-N
XLogP4.80
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.90
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one (CID 163404436) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one is NCCCNCCCCNCCCNc1cc2nc(-c3ccc(Cl)c(Cl)c3Cl)[nH]c(=O)c2cc1F.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one?
The InChIKey is PBXWRVBNHHNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3FN6O/c25-17-6-5-15(21(26)22(17)27)23-33-19-14-20(18(28)13-16(19)24(35)34-23)32-12-4-11-31-9-2-1-8-30-10-3-7-29/h5-6,13-14,30-32H,1-4,7-12,29H2,(H,33,34,35).
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one has a molecular weight of 543.90 g/mol, XLogP of 4.80, 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]-6-fluoro-2-(2,3,4-trichlorophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 163404436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).