[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C21H26N4O2 — CID 95094465

IUPAC[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)n2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-6-8-17(9-7-15)23-21-22-11-10-18(24-21)16-4-2-12-25(14-16)20(26)19-5-3-13-27-19/h6-11,16,19H,2-5,12-14H2,1H3,(H,22,23,24)/t16-,19+/m1/s1
InChIKeyOSZZHSVOSOCIBF-APWZRJJASA-N
MW366.47 g/mol
LogP3.41
Rot. Bonds4

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

[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 95094465) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID95094465
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)n2)cc1
InChIInChI=1S/C21H26N4O2/c1-15-6-8-17(9-7-15)23-21-22-11-10-18(24-21)16-4-2-12-25(14-16)20(26)19-5-3-13-27-19/h6-11,16,19H,2-5,12-14H2,1H3,(H,22,23,24)/t16-,19+/m1/s1
InChIKeyOSZZHSVOSOCIBF-APWZRJJASA-N
XLogP3.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999
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
cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
1-[4-[3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110267424
1-[4-[(3S)-3-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 95837942
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92575112
[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95094417
[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95779008
1-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740404

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 95094465) is [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is Cc1ccc(Nc2nccc([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)n2)cc1.
What is the InChIKey of [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is OSZZHSVOSOCIBF-APWZRJJASA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-6-8-17(9-7-15)23-21-22-11-10-18(24-21)16-4-2-12-25(14-16)20(26)19-5-3-13-27-19/h6-11,16,19H,2-5,12-14H2,1H3,(H,22,23,24)/t16-,19+/m1/s1.
What are the key properties of [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 95094465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).