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

C16H19N5OS — CID 137198571

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

2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137198571) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 137198571
• Molecular Formula: C16H19N5OS
• Molecular Weight: 329.43 g/mol
• Exact Mass: 329.13
• IUPAC Name: 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
• SMILES: Cc1[nH]ncc1-c1cc2nc([C@H]3NC[C@@H](C)[C@H]3C)[nH]c(=O)c2s1
• InChI: InChI=1S/C16H19N5OS/c1-7-5-17-13(8(7)2)15-19-11-4-12(10-6-18-21-9(10)3)23-14(11)16(22)20-15/h4,6-8,13,17H,5H2,1-3H3,(H,18,21)(H,19,20,22)/t7-,8-,13+/m1/s1
• InChIKey: DWVPRSLJJCKRHP-RBDZCENOSA-N
• XLogP: 2.60
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 137198571) is 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc([C@H]3NC[C@@H](C)[C@H]3C)[nH]c(=O)c2s1.

What is the InChIKey of 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?

The InChIKey is DWVPRSLJJCKRHP-RBDZCENOSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-7-5-17-13(8(7)2)15-19-11-4-12(10-6-18-21-9(10)3)23-14(11)16(22)20-15/h4,6-8,13,17H,5H2,1-3H3,(H,18,21)(H,19,20,22)/t7-,8-,13+/m1/s1.

What are the key properties of 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?

2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137198571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).