1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C22H24N4OS — CID 95094487

IUPAC1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccccc1Nc1nccc([C@@H]2CCCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C22H24N4OS/c1-16-6-2-3-9-19(16)24-22-23-11-10-20(25-22)17-7-4-12-26(15-17)21(27)14-18-8-5-13-28-18/h2-3,5-6,8-11,13,17H,4,7,12,14-15H2,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYHVZKNKNXNDELE-QGZVFWFLSA-N
MW392.53 g/mol
LogP4.54
Rot. Bonds5

About 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 95094487) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID95094487
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccccc1Nc1nccc([C@@H]2CCCN(C(=O)Cc3cccs3)C2)n1
InChIInChI=1S/C22H24N4OS/c1-16-6-2-3-9-19(16)24-22-23-11-10-20(25-22)17-7-4-12-26(15-17)21(27)14-18-8-5-13-28-18/h2-3,5-6,8-11,13,17H,4,7,12,14-15H2,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyYHVZKNKNXNDELE-QGZVFWFLSA-N
XLogP4.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95093556
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500
[(3S)-3-[2-(2-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 95094666
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110106276
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
1-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 91947147

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 95094487) is 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1ccccc1Nc1nccc([C@@H]2CCCN(C(=O)Cc3cccs3)C2)n1.
What is the InChIKey of 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is YHVZKNKNXNDELE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-16-6-2-3-9-19(16)24-22-23-11-10-20(25-22)17-7-4-12-26(15-17)21(27)14-18-8-5-13-28-18/h2-3,5-6,8-11,13,17H,4,7,12,14-15H2,1H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 392.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 95094487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).