2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H28N4O3S — CID 136892080

IUPAC2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C22H28N4O3S/c1-4-13(2)21(28)26-10-5-6-17(26)19-23-16-9-11-25(12-15(16)20(27)24-19)22(29)18-8-7-14(3)30-18/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,23,24,27)/t13-,17+/m1/s1
InChIKeyWNCQZTJKBHTDSW-DYVFJYSZSA-N
MW428.56 g/mol
LogP3.05
Rot. Bonds4

About 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892080) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136892080
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C)s1)CC2
InChIInChI=1S/C22H28N4O3S/c1-4-13(2)21(28)26-10-5-6-17(26)19-23-16-9-11-25(12-15(16)20(27)24-19)22(29)18-8-7-14(3)30-18/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,23,24,27)/t13-,17+/m1/s1
InChIKeyWNCQZTJKBHTDSW-DYVFJYSZSA-N
XLogP3.05
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860991
2-(1-cyclohexylpyrrolidin-2-yl)-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796766
2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860325
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796830
2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681663
2-[(2R)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892112
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
2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681667
6-(cyclopentanecarbonyl)-2-[1-(4-methylbenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796357
7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688
2-[(2S)-1-(2-ethylbutanoyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892129
6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796842

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892080) is 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C)s1)CC2.
What is the InChIKey of 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WNCQZTJKBHTDSW-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-13(2)21(28)26-10-5-6-17(26)19-23-16-9-11-25(12-15(16)20(27)24-19)22(29)18-8-7-14(3)30-18/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,23,24,27)/t13-,17+/m1/s1.
What are the key properties of 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 428.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2R)-2-methylbutanoyl]pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).