(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

C25H28N4O2S — CID 42406488

IUPAC(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCO[C@H](C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-12-6-7-13-26-21)28-22(18)20-11-8-14-29(16-20)24(30)23(31-2)19-9-4-3-5-10-19/h3-7,9-10,12-13,15,20,23H,8,11,14,16-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyLXIGWATWWXQYGU-REWPJTCUSA-N
MW448.59 g/mol
LogP4.57
Rot. Bonds7

About (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 42406488) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID42406488
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCO[C@H](C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-12-6-7-13-26-21)28-22(18)20-11-8-14-29(16-20)24(30)23(31-2)19-9-4-3-5-10-19/h3-7,9-10,12-13,15,20,23H,8,11,14,16-17H2,1-2H3/t20-,23-/m0/s1
InChIKeyLXIGWATWWXQYGU-REWPJTCUSA-N
XLogP4.57
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
2-(3-methoxyphenyl)-1-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45170036
[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 45166426
5-methyl-2-(pyridin-2-ylmethylsulfanyl)-4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 45167404
4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
CID 45174456
1-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42433050
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 42166657
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
2-(2,3-difluorophenyl)-1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 45217120
1-(2-methoxy-2-phenylacetyl)piperidine-3-sulfonamide
CID 62098751
1-[3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 45238930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (CID 42406488) is (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is CO[C@H](C(=O)N1CCC[C@H](c2nc(SCc3ccccn3)ncc2C)C1)c1ccccc1.
What is the InChIKey of (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is LXIGWATWWXQYGU-REWPJTCUSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-12-6-7-13-26-21)28-22(18)20-11-8-14-29(16-20)24(30)23(31-2)19-9-4-3-5-10-19/h3-7,9-10,12-13,15,20,23H,8,11,14,16-17H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
(2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 448.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-1-[(3S)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 42406488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).