4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile

C24H23N5O — CID 95094500

IUPAC4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccccc1Nc1nccc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C24H23N5O/c1-17-5-2-3-7-21(17)27-24-26-13-12-22(28-24)20-6-4-14-29(16-20)23(30)19-10-8-18(15-25)9-11-19/h2-3,5,7-13,20H,4,6,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1
InChIKeyFRPXZMXUWGWGSO-FQEVSTJZSA-N
MW397.48 g/mol
LogP4.42
Rot. Bonds4

About 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile

4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 95094500) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID95094500
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccccc1Nc1nccc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C24H23N5O/c1-17-5-2-3-7-21(17)27-24-26-13-12-22(28-24)20-6-4-14-29(16-20)23(30)19-10-8-18(15-25)9-11-19/h2-3,5,7-13,20H,4,6,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1
InChIKeyFRPXZMXUWGWGSO-FQEVSTJZSA-N
XLogP4.42
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95094487
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
phenyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252094
[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124968705
(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267193
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile (CID 95094500) is 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile is Cc1ccccc1Nc1nccc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is FRPXZMXUWGWGSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N5O/c1-17-5-2-3-7-21(17)27-24-26-13-12-22(28-24)20-6-4-14-29(16-20)23(30)19-10-8-18(15-25)9-11-19/h2-3,5,7-13,20H,4,6,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95094500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).