2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H32N6O3S — CID 136735109

IUPAC2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)c(C)n1
InChIInChI=1S/C21H32N6O3S/c1-5-26-13-19(15(4)24-26)31(29,30)27-10-7-6-8-18(27)20-22-17-9-11-25(14(2)3)12-16(17)21(28)23-20/h13-14,18H,5-12H2,1-4H3,(H,22,23,28)/t18-/m1/s1
InChIKeyQCCOMOZITXCXCM-GOSISDBHSA-N
MW448.59 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136735109) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136735109
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC Name2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)c(C)n1
InChIInChI=1S/C21H32N6O3S/c1-5-26-13-19(15(4)24-26)31(29,30)27-10-7-6-8-18(27)20-22-17-9-11-25(14(2)3)12-16(17)21(28)23-20/h13-14,18H,5-12H2,1-4H3,(H,22,23,28)/t18-/m1/s1
InChIKeyQCCOMOZITXCXCM-GOSISDBHSA-N
XLogP1.98
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860929
2-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891270
2-[(2S)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891275
2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891180
6-propan-2-yl-2-[(2R)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735137
6-propan-2-yl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796249
6-propan-2-yl-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891216
(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one
CID 95832113
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796409
2-(1-ethylsulfonylpyrrolidin-2-yl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796855
2-[1-(4-methylbenzoyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796458
2-[(2R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891198

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136735109) is 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1cc(S(=O)(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(C)C)CC3)c(C)n1.
What is the InChIKey of 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QCCOMOZITXCXCM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-5-26-13-19(15(4)24-26)31(29,30)27-10-7-6-8-18(27)20-22-17-9-11-25(14(2)3)12-16(17)21(28)23-20/h13-14,18H,5-12H2,1-4H3,(H,22,23,28)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 448.59 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136735109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).