2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine

C23H32N4O3S — CID 92622506

IUPAC2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)CCC3)C1
InChIInChI=1S/C23H32N4O3S/c1-4-31(28,29)27-13-6-9-19(16-27)22-24-17(2)21-11-7-12-26(23(21)25-22)15-18-8-5-10-20(14-18)30-3/h5,8,10,14,19H,4,6-7,9,11-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyZAMUXZBYAWXGBE-LJQANCHMSA-N
MW444.60 g/mol
LogP3.28
Rot. Bonds6

About 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine

2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine (PubChem CID 92622506) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
PubChem CID92622506
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)CCC3)C1
InChIInChI=1S/C23H32N4O3S/c1-4-31(28,29)27-13-6-9-19(16-27)22-24-17(2)21-11-7-12-26(23(21)25-22)15-18-8-5-10-20(14-18)30-3/h5,8,10,14,19H,4,6-7,9,11-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyZAMUXZBYAWXGBE-LJQANCHMSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine
CID 92622507
3-methoxy-1-[(3R)-3-[8-[(4-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92622431
1-[3-(8-benzyl-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-3-methoxypropan-1-one
CID 110263450
2-(1-ethylsulfonylpiperidin-3-yl)-8-[(2-fluorophenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261132
1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 92622457
7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261859
8-(cyclopropylmethyl)-2-(1-ethylsulfonylpiperidin-3-yl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261130
[(3S)-3-(8-benzyl-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92622699
1-[3-(8-benzyl-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-morpholin-4-ylethanone
CID 110263412
1-[(3R)-3-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92622816
(3R)-N,N-dimethyl-3-[4-methyl-8-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidine-1-sulfonamide
CID 92622379
2-methoxy-1-[3-[4-methyl-8-(2-phenylethyl)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110263441

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine?
The IUPAC name of 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine (CID 92622506) is 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine?
The canonical SMILES for 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine is CCS(=O)(=O)N1CCC[C@@H](c2nc(C)c3c(n2)N(Cc2cccc(OC)c2)CCC3)C1.
What is the InChIKey of 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine?
The InChIKey is ZAMUXZBYAWXGBE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-4-31(28,29)27-13-6-9-19(16-27)22-24-17(2)21-11-7-12-26(23(21)25-22)15-18-8-5-10-20(14-18)30-3/h5,8,10,14,19H,4,6-7,9,11-13,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine?
2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine has a molecular weight of 444.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-ethylsulfonylpiperidin-3-yl]-8-[(3-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 92622506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).