3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

C25H27FN6O — CID 23155688

IUPAC3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C25H27FN6O/c26-19-9-10-20-22(17-19)29-24(32(27)25(20)33)7-3-4-12-30-13-15-31(16-14-30)23-11-8-18-5-1-2-6-21(18)28-23/h1-2,5-6,8-11,17H,3-4,7,12-16,27H2
InChIKeyPWVBQEUMVVPFJT-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.94
Rot. Bonds6

About 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 23155688) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID23155688
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C25H27FN6O/c26-19-9-10-20-22(17-19)29-24(32(27)25(20)33)7-3-4-12-30-13-15-31(16-14-30)23-11-8-18-5-1-2-6-21(18)28-23/h1-2,5-6,8-11,17H,3-4,7,12-16,27H2
InChIKeyPWVBQEUMVVPFJT-UHFFFAOYSA-N
XLogP2.94
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (CID 23155688) is 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(F)ccc2c1=O.
What is the InChIKey of 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is PWVBQEUMVVPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c26-19-9-10-20-22(17-19)29-24(32(27)25(20)33)7-3-4-12-30-13-15-31(16-14-30)23-11-8-18-5-1-2-6-21(18)28-23/h1-2,5-6,8-11,17H,3-4,7,12-16,27H2.
What are the key properties of 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 446.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 23155688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).