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

C31H37N7O4 — CID 170327211

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

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170327211) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170327211
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(OC4CCN(C)CC4)c(OC)c3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
• InChI: InChI=1S/C31H37N7O4/c1-5-15-37-29(39)23-19-32-30(33-21-8-9-24(25(18-21)41-4)42-22-12-16-36(3)17-13-22)35-28(23)38(37)26-10-7-20-11-14-31(40,6-2)27(20)34-26/h5,7-10,18-19,22,40H,1,6,11-17H2,2-4H3,(H,32,33,35)
• InChIKey: YQDSFOFFDUYUTD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170327211) is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(OC4CCN(C)CC4)c(OC)c3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.

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

The InChIKey is YQDSFOFFDUYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-5-15-37-29(39)23-19-32-30(33-21-8-9-24(25(18-21)41-4)42-22-12-16-36(3)17-13-22)35-28(23)38(37)26-10-7-20-11-14-31(40,6-2)27(20)34-26/h5,7-10,18-19,22,40H,1,6,11-17H2,2-4H3,(H,32,33,35).

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

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 571.68 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170327211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).