4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile

C27H24FN5 — CID 168865924

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile
SMILESCc1ccccc1-c1ccc2nc(N3CCC(N)CC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)18-8-9-25-23(14-18)26(19-6-7-20(16-29)24(28)15-19)32-27(31-25)33-12-10-21(30)11-13-33/h2-9,14-15,21H,10-13,30H2,1H3
InChIKeyZVSZCYAXRPKVGW-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.21
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile (PubChem CID 168865924) has the molecular formula C27H24FN5 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile
PubChem CID168865924
Molecular FormulaC27H24FN5
Molecular Weight437.52 g/mol
Exact Mass437.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile
SMILESCc1ccccc1-c1ccc2nc(N3CCC(N)CC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)18-8-9-25-23(14-18)26(19-6-7-20(16-29)24(28)15-19)32-27(31-25)33-12-10-21(30)11-13-33/h2-9,14-15,21H,10-13,30H2,1H3
InChIKeyZVSZCYAXRPKVGW-UHFFFAOYSA-N
XLogP5.21
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 204104
CID 204104
CID 56927063
CID 56927063
CID 3763388
CID 3763388
CID 44473103
CID 44473103
CID 2956995
CID 2956995
CID 2950121
CID 2950121
CID 25132194
CID 25132194
CID 56662749
CID 56662749
CID 56683111
CID 56683111
CID 797650
CID 797650
CID 886196
CID 886196
CID 929548
CID 929548

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile (CID 168865924) is 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile is Cc1ccccc1-c1ccc2nc(N3CCC(N)CC3)nc(-c3ccc(C#N)c(F)c3)c2c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ZVSZCYAXRPKVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5/c1-17-4-2-3-5-22(17)18-8-9-25-23(14-18)26(19-6-7-20(16-29)24(28)15-19)32-27(31-25)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-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile has a molecular weight of 437.52 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-(2-methylphenyl)quinazolin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 168865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).