[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C22H24N4OS — CID 95094417

IUPAC[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(C)s4)C3)n2)c1
InChIInChI=1S/C22H24N4OS/c1-15-5-3-7-18(13-15)24-22-23-11-10-19(25-22)17-6-4-12-26(14-17)21(27)20-9-8-16(2)28-20/h3,5,7-11,13,17H,4,6,12,14H2,1-2H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYYEPKYOUYZPHED-QGZVFWFLSA-N
MW392.53 g/mol
LogP4.92
Rot. Bonds4

About [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 95094417) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID95094417
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(C)s4)C3)n2)c1
InChIInChI=1S/C22H24N4OS/c1-15-5-3-7-18(13-15)24-22-23-11-10-19(25-22)17-6-4-12-26(14-17)21(27)20-9-8-16(2)28-20/h3,5,7-11,13,17H,4,6,12,14H2,1-2H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYYEPKYOUYZPHED-QGZVFWFLSA-N
XLogP4.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
(2-chloro-3-pyridinyl)-[(3R)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094595
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 132767695
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 129453428

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 95094417) is [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1cccc(Nc2nccc([C@@H]3CCCN(C(=O)c4ccc(C)s4)C3)n2)c1.
What is the InChIKey of [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is YYEPKYOUYZPHED-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-5-3-7-18(13-15)24-22-23-11-10-19(25-22)17-6-4-12-26(14-17)21(27)20-9-8-16(2)28-20/h3,5,7-11,13,17H,4,6,12,14H2,1-2H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 392.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 95094417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).