1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C21H25N5O2S — CID 170008182

About 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170008182) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170008182
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(SC(C)C)nc2n1-c1ccc2c(n1)[C@](O)(CC)CC2
• InChI: InChI=1S/C21H25N5O2S/c1-5-11-25-19(27)15-12-22-20(29-13(3)4)24-18(15)26(25)16-8-7-14-9-10-21(28,6-2)17(14)23-16/h5,7-8,12-13,28H,1,6,9-11H2,2-4H3/t21-/m0/s1
• InChIKey: HDGYGXKCZJAIBC-NRFANRHFSA-N
• XLogP: 3.21
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170008182) is 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC(C)C)nc2n1-c1ccc2c(n1)[C@](O)(CC)CC2.

What is the InChIKey of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HDGYGXKCZJAIBC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-5-11-25-19(27)15-12-22-20(29-13(3)4)24-18(15)26(25)16-8-7-14-9-10-21(28,6-2)17(14)23-16/h5,7-8,12-13,28H,1,6,9-11H2,2-4H3/t21-/m0/s1.

What are the key properties of 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 411.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-propan-2-ylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170008182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).