2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile

C20H18ClFN6 — CID 143548214

IUPAC2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile
SMILESN#Cc1ccc2c(Nc3ccc(Cl)cc3F)nc(N3CCC(N)CC3)nc2c1
InChIInChI=1S/C20H18ClFN6/c21-13-2-4-17(16(22)10-13)25-19-15-3-1-12(11-23)9-18(15)26-20(27-19)28-7-5-14(24)6-8-28/h1-4,9-10,14H,5-8,24H2,(H,25,26,27)
InChIKeyKDTFHFOSZULIQA-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile

2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile (PubChem CID 143548214) has the molecular formula C20H18ClFN6 and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile
PubChem CID143548214
Molecular FormulaC20H18ClFN6
Molecular Weight396.86 g/mol
Exact Mass396.13
IUPAC Name2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile
SMILESN#Cc1ccc2c(Nc3ccc(Cl)cc3F)nc(N3CCC(N)CC3)nc2c1
InChIInChI=1S/C20H18ClFN6/c21-13-2-4-17(16(22)10-13)25-19-15-3-1-12(11-23)9-18(15)26-20(27-19)28-7-5-14(24)6-8-28/h1-4,9-10,14H,5-8,24H2,(H,25,26,27)
InChIKeyKDTFHFOSZULIQA-UHFFFAOYSA-N
XLogP3.97
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
CID 91391095
(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 16725056
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
4-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-3-fluorobenzonitrile
CID 103329290
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 58270364
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042
1-(4,6-dichloro-1,3,5-triazin-2-yl)piperidin-4-amine
CID 129011540
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
CID 90037641
4-N-(4-chloro-2-fluorophenyl)quinazoline-4,7-diamine
CID 65336921
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile (CID 143548214) is 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile is N#Cc1ccc2c(Nc3ccc(Cl)cc3F)nc(N3CCC(N)CC3)nc2c1.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile?
The InChIKey is KDTFHFOSZULIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6/c21-13-2-4-17(16(22)10-13)25-19-15-3-1-12(11-23)9-18(15)26-20(27-19)28-7-5-14(24)6-8-28/h1-4,9-10,14H,5-8,24H2,(H,25,26,27).
What are the key properties of 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile?
2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile has a molecular weight of 396.86 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile is sourced from PubChem (CID 143548214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).