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

C21H22N6O3S — CID 136764041

IUPAC2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCn1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)n1
InChIInChI=1S/C21H22N6O3S/c1-25-9-7-14(24-25)20(29)27-8-2-4-16(27)18-22-15-12-26(10-6-13(15)19(28)23-18)21(30)17-5-3-11-31-17/h3,5,7,9,11,16H,2,4,6,8,10,12H2,1H3,(H,22,23,28)/t16-/m1/s1
InChIKeyUZSUVTRQEJODST-MRXNPFEDSA-N
MW438.51 g/mol
LogP1.74
Rot. Bonds3

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

2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136764041) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136764041
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCn1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)n1
InChIInChI=1S/C21H22N6O3S/c1-25-9-7-14(24-25)20(29)27-8-2-4-16(27)18-22-15-12-26(10-6-13(15)19(28)23-18)21(30)17-5-3-11-31-17/h3,5,7,9,11,16H,2,4,6,8,10,12H2,1H3,(H,22,23,28)/t16-/m1/s1
InChIKeyUZSUVTRQEJODST-MRXNPFEDSA-N
XLogP1.74
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682222
2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681483
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-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795735
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-[(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-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-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860325
7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681635
6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891810
6-(cyclohexylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681630

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136764041) is 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cn1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)n1.
What is the InChIKey of 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UZSUVTRQEJODST-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-25-9-7-14(24-25)20(29)27-8-2-4-16(27)18-22-15-12-26(10-6-13(15)19(28)23-18)21(30)17-5-3-11-31-17/h3,5,7,9,11,16H,2,4,6,8,10,12H2,1H3,(H,22,23,28)/t16-/m1/s1.
What are the key properties of 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 438.51 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136764041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).