1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one

C29H34N8O2 — CID 165175490

About 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one

1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 165175490) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 165175490
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)[nH]n(-c5ccc6c(n5)C(O)CC6)c4n3)cc1)CC2
• InChI: InChI=1S/C29H34N8O2/c1-35-14-10-29(11-15-35)12-16-36(17-13-29)21-6-4-20(5-7-21)31-28-30-18-22-26(33-28)37(34-27(22)39)24-9-3-19-2-8-23(38)25(19)32-24/h3-7,9,18,23,38H,2,8,10-17H2,1H3,(H,34,39)(H,30,31,33)
• InChIKey: WDPPOUMIOXCZRT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 115.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 165175490) is 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)[nH]n(-c5ccc6c(n5)C(O)CC6)c4n3)cc1)CC2.

What is the InChIKey of 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WDPPOUMIOXCZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-35-14-10-29(11-15-35)12-16-36(17-13-29)21-6-4-20(5-7-21)31-28-30-18-22-26(33-28)37(34-27(22)39)24-9-3-19-2-8-23(38)25(19)32-24/h3-7,9,18,23,38H,2,8,10-17H2,1H3,(H,34,39)(H,30,31,33).

What are the key properties of 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 526.65 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 165175490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).