[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

C22H23N5O — CID 95837440

IUPAC[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1cccnc1Nc1nccc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C22H23N5O/c1-16-7-5-12-23-20(16)26-22-24-13-11-19(25-22)18-10-6-14-27(15-18)21(28)17-8-3-2-4-9-17/h2-5,7-9,11-13,18H,6,10,14-15H2,1H3,(H,23,24,25,26)/t18-/m0/s1
InChIKeyWAMPMFIKOBTRQS-SFHVURJKSA-N
MW373.46 g/mol
LogP3.94
Rot. Bonds4

About [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone

[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 95837440) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
PubChem CID95837440
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
SMILESCc1cccnc1Nc1nccc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C22H23N5O/c1-16-7-5-12-23-20(16)26-22-24-13-11-19(25-22)18-10-6-14-27(15-18)21(28)17-8-3-2-4-9-17/h2-5,7-9,11-13,18H,6,10,14-15H2,1H3,(H,23,24,25,26)/t18-/m0/s1
InChIKeyWAMPMFIKOBTRQS-SFHVURJKSA-N
XLogP3.94
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124999663
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
N-(3-methyl-2-pyridinyl)-4-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 95837598
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500
phenyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252094
2-methoxy-1-[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124962657
(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110268414
(2-methyl-1,3-benzothiazol-6-yl)-[(3S)-3-[5-[(3-methyl-2-pyridinyl)amino]-2-pyridinyl]piperidin-1-yl]methanone
CID 95813661
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
phenyl-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124998713

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone (CID 95837440) is [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is Cc1cccnc1Nc1nccc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1.
What is the InChIKey of [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is WAMPMFIKOBTRQS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O/c1-16-7-5-12-23-20(16)26-22-24-13-11-19(25-22)18-10-6-14-27(15-18)21(28)17-8-3-2-4-9-17/h2-5,7-9,11-13,18H,6,10,14-15H2,1H3,(H,23,24,25,26)/t18-/m0/s1.
What are the key properties of [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone?
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 373.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 95837440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).