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

C24H23N5O — CID 95094460

IUPAC4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccc(Nc2nccc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)cc1
InChIInChI=1S/C24H23N5O/c1-17-4-10-21(11-5-17)27-24-26-13-12-22(28-24)20-3-2-14-29(16-20)23(30)19-8-6-18(15-25)7-9-19/h4-13,20H,2-3,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1
InChIKeyVBOGZEVLZGOJLD-FQEVSTJZSA-N
MW397.48 g/mol
LogP4.42
Rot. Bonds4

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

4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 95094460) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID95094460
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1ccc(Nc2nccc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)cc1
InChIInChI=1S/C24H23N5O/c1-17-4-10-21(11-5-17)27-24-26-13-12-22(28-24)20-3-2-14-29(16-20)23(30)19-8-6-18(15-25)7-9-19/h4-13,20H,2-3,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1
InChIKeyVBOGZEVLZGOJLD-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-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95094465
[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 46852805
(4-methylphenyl)-(3-pyridin-2-ylpiperidin-1-yl)methanone
CID 121451790
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
(3,4-dimethylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137615
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile (CID 95094460) is 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile is Cc1ccc(Nc2nccc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)cc1.
What is the InChIKey of 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is VBOGZEVLZGOJLD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N5O/c1-17-4-10-21(11-5-17)27-24-26-13-12-22(28-24)20-3-2-14-29(16-20)23(30)19-8-6-18(15-25)7-9-19/h4-13,20H,2-3,14,16H2,1H3,(H,26,27,28)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile?
4-[(3S)-3-[2-(4-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-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 95094460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).