(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

C19H24N4OS — CID 99979692

IUPAC(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCC(c3ccnc(N)n3)CC2)cc1
InChIInChI=1S/C19H24N4OS/c1-13-3-5-16(6-4-13)25-14(2)18(24)23-11-8-15(9-12-23)17-7-10-21-19(20)22-17/h3-7,10,14-15H,8-9,11-12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyZPHAUZIFXOEEPP-CQSZACIVSA-N
MW356.50 g/mol
LogP3.25
Rot. Bonds4

About (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 99979692) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID99979692
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCC(c3ccnc(N)n3)CC2)cc1
InChIInChI=1S/C19H24N4OS/c1-13-3-5-16(6-4-13)25-14(2)18(24)23-11-8-15(9-12-23)17-7-10-21-19(20)22-17/h3-7,10,14-15H,8-9,11-12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyZPHAUZIFXOEEPP-CQSZACIVSA-N
XLogP3.25
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 86285634
1-[3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110269883
(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-ethoxypropan-1-one
CID 126450964
N-[1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 90648236
(2S)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-ethoxypropan-1-one
CID 126450963
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 95841354
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
(2R)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 125163629
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 118765034
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 131927097

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (CID 99979692) is (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(S[C@H](C)C(=O)N2CCC(c3ccnc(N)n3)CC2)cc1.
What is the InChIKey of (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is ZPHAUZIFXOEEPP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13-3-5-16(6-4-13)25-14(2)18(24)23-11-8-15(9-12-23)17-7-10-21-19(20)22-17/h3-7,10,14-15H,8-9,11-12H2,1-2H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 356.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 99979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).