4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile

C27H24FN5O — CID 168865945

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
SMILESCOc1ccc(-c2ccc3nc(N4CCC(N)CC4)nc(-c4ccc(C#N)cc4)c3c2)cc1F
InChIInChI=1S/C27H24FN5O/c1-34-25-9-7-20(15-23(25)28)19-6-8-24-22(14-19)26(18-4-2-17(16-29)3-5-18)32-27(31-24)33-12-10-21(30)11-13-33/h2-9,14-15,21H,10-13,30H2,1H3
InChIKeyFDZMDPLFXVVGAF-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.91
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile (PubChem CID 168865945) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
PubChem CID168865945
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
SMILESCOc1ccc(-c2ccc3nc(N4CCC(N)CC4)nc(-c4ccc(C#N)cc4)c3c2)cc1F
InChIInChI=1S/C27H24FN5O/c1-34-25-9-7-20(15-23(25)28)19-6-8-24-22(14-19)26(18-4-2-17(16-29)3-5-18)32-27(31-24)33-12-10-21(30)11-13-33/h2-9,14-15,21H,10-13,30H2,1H3
InChIKeyFDZMDPLFXVVGAF-UHFFFAOYSA-N
XLogP4.91
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile (CID 168865945) is 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile is COc1ccc(-c2ccc3nc(N4CCC(N)CC4)nc(-c4ccc(C#N)cc4)c3c2)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile?
The InChIKey is FDZMDPLFXVVGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-34-25-9-7-20(15-23(25)28)19-6-8-24-22(14-19)26(18-4-2-17(16-29)3-5-18)32-27(31-24)33-12-10-21(30)11-13-33/h2-9,14-15,21H,10-13,30H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile has a molecular weight of 453.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 168865945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).