[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate

C22H24N4O3S — CID 134555239

IUPAC[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCCCC2)n1
InChIInChI=1S/C22H24N4O3S/c1-15(29-21(27)16-9-5-3-6-10-16)18-13-17-14-23-22(30(2)28)25-19(17)20(24-18)26-11-7-4-8-12-26/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3/t15-,30?/m1/s1
InChIKeyVQWRZCQOQCYGKX-BBUZXQMBSA-N
MW424.53 g/mol
LogP3.67
Rot. Bonds5

About [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate

[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate (PubChem CID 134555239) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
PubChem CID134555239
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCCCC2)n1
InChIInChI=1S/C22H24N4O3S/c1-15(29-21(27)16-9-5-3-6-10-16)18-13-17-14-23-22(30(2)28)25-19(17)20(24-18)26-11-7-4-8-12-26/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3/t15-,30?/m1/s1
InChIKeyVQWRZCQOQCYGKX-BBUZXQMBSA-N
XLogP3.67
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate with MolForge

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Related Compounds

[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
CID 134555236
[(1R)-1-(2-methylsulfonyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555215
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
CID 170188116
[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134406052
1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
CID 170188110
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
CID 172548718
1-phenylethyl benzoate
CID 174857426
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[phenyl(pyrrolidin-1-yl)methyl] benzoate
CID 162398748
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
[(2R,5S)-1,5-dihydroxyhexan-2-yl] benzoate
CID 142707131

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The IUPAC name of [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate (CID 134555239) is [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate.
What is the SMILES notation for [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The canonical SMILES for [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate is C[C@@H](OC(=O)c1ccccc1)c1cc2cnc(S(C)=O)nc2c(N2CCCCC2)n1.
What is the InChIKey of [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
The InChIKey is VQWRZCQOQCYGKX-BBUZXQMBSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15(29-21(27)16-9-5-3-6-10-16)18-13-17-14-23-22(30(2)28)25-19(17)20(24-18)26-11-7-4-8-12-26/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3/t15-,30?/m1/s1.
What are the key properties of [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate?
[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate has a molecular weight of 424.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate is sourced from PubChem (CID 134555239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).