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

C21H28N4O3S — CID 136860929

IUPAC2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)cc1
InChIInChI=1S/C21H28N4O3S/c1-14(2)24-12-10-17-18(13-24)22-20(23-21(17)26)19-5-4-11-25(19)29(27,28)16-8-6-15(3)7-9-16/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,22,23,26)/t19-/m1/s1
InChIKeyPPKIQMYAGPDXKE-LJQANCHMSA-N
MW416.55 g/mol
LogP2.37
Rot. Bonds4

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

2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136860929) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136860929
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)cc1
InChIInChI=1S/C21H28N4O3S/c1-14(2)24-12-10-17-18(13-24)22-20(23-21(17)26)19-5-4-11-25(19)29(27,28)16-8-6-15(3)7-9-16/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,22,23,26)/t19-/m1/s1
InChIKeyPPKIQMYAGPDXKE-LJQANCHMSA-N
XLogP2.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-(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
2-[(2R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136861029
2-[(2S)-1-[(2S)-2-cyclopentyl-2-phenylacetyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090401
2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891253
2-[(2R)-1-(5-fluoro-1-methylindole-2-carbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891262
2-[1-[2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795726
2-[1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795722
7-(cyclopropanecarbonyl)-2-[(2R)-1-[(2S)-2-(4-methylphenyl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860827
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)C)C3)cc1.
What is the InChIKey of 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PPKIQMYAGPDXKE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14(2)24-12-10-17-18(13-24)22-20(23-21(17)26)19-5-4-11-25(19)29(27,28)16-8-6-15(3)7-9-16/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,22,23,26)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136860929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).