3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H31N5O4S — CID 135532871

About 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135532871) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135532871
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CC)nn(C[C@@H]3CCCN3C)c2c(=O)[nH]1
• InChI: InChI=1S/C23H31N5O4S/c1-5-12-32-19-10-9-16(33(4,30)31)13-17(19)22-24-20-18(6-2)26-28(21(20)23(29)25-22)14-15-8-7-11-27(15)3/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,24,25,29)/t15-/m0/s1
• InChIKey: WWQWUKGFSVJWGQ-HNNXBMFYSA-N
• XLogP: 2.64
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135532871) is 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CC)nn(C[C@@H]3CCCN3C)c2c(=O)[nH]1.

What is the InChIKey of 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WWQWUKGFSVJWGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-5-12-32-19-10-9-16(33(4,30)31)13-17(19)22-24-20-18(6-2)26-28(21(20)23(29)25-22)14-15-8-7-11-27(15)3/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H,24,25,29)/t15-/m0/s1.

What are the key properties of 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 473.60 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).