6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H19N5OS — CID 136603443

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc([C@@H]3CC[C@H](c4ccccc4)N3)[nH]c(=O)c2s1
InChIInChI=1S/C20H19N5OS/c1-11-13(10-21-25-11)17-9-16-18(27-17)20(26)24-19(23-16)15-8-7-14(22-15)12-5-3-2-4-6-12/h2-6,9-10,14-15,22H,7-8H2,1H3,(H,21,25)(H,23,24,26)/t14-,15+/m1/s1
InChIKeyDYSXIVXLOSJRPS-CABCVRRESA-N
MW377.47 g/mol
LogP3.85
Rot. Bonds3

About 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603443) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603443
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc([C@@H]3CC[C@H](c4ccccc4)N3)[nH]c(=O)c2s1
InChIInChI=1S/C20H19N5OS/c1-11-13(10-21-25-11)17-9-16-18(27-17)20(26)24-19(23-16)15-8-7-14(22-15)12-5-3-2-4-6-12/h2-6,9-10,14-15,22H,7-8H2,1H3,(H,21,25)(H,23,24,26)/t14-,15+/m1/s1
InChIKeyDYSXIVXLOSJRPS-CABCVRRESA-N
XLogP3.85
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603443) is 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc([C@@H]3CC[C@H](c4ccccc4)N3)[nH]c(=O)c2s1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DYSXIVXLOSJRPS-CABCVRRESA-N. The full InChI is InChI=1S/C20H19N5OS/c1-11-13(10-21-25-11)17-9-16-18(27-17)20(26)24-19(23-16)15-8-7-14(22-15)12-5-3-2-4-6-12/h2-6,9-10,14-15,22H,7-8H2,1H3,(H,21,25)(H,23,24,26)/t14-,15+/m1/s1.
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-[(2S,5R)-5-phenylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).