4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile

C17H19FN6 — CID 58504604

IUPAC4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1
InChIInChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyKPRWVBNICOKGAK-CYBMUJFWSA-N
MW326.38 g/mol
LogP2.12
Rot. Bonds3

About 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile

4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 58504604) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID58504604
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1
InChIInChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyKPRWVBNICOKGAK-CYBMUJFWSA-N
XLogP2.12
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
CID 118273241
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 58504779
(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 66990661
1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613
tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
CID 66990817
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 77246647
2-[4-(4-cyano-3-fluorophenyl)-6-piperidin-1-ylpyrimidin-2-yl]acetamide
CID 91595542
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-methylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698674
4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-methylpiperazin-1-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 175154911

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 58504604) is 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1.
What is the InChIKey of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is KPRWVBNICOKGAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58504604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).