6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H35N9O2 — CID 168755893

About 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168755893) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168755893
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5(CCNCC5)C4)c(C)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C29H35N9O2/c1-5-14-36-27(40)22-16-31-28(33-26(22)38(36)24-8-9-25(39)37(34-24)19(2)3)32-21-6-7-23(20(4)15-21)35-17-29(18-35)10-12-30-13-11-29/h5-9,15-16,19,30H,1,10-14,17-18H2,2-4H3,(H,31,32,33)
• InChIKey: ZKXINDJVYXBMQW-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 114.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168755893) is 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5(CCNCC5)C4)c(C)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ZKXINDJVYXBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-5-14-36-27(40)22-16-31-28(33-26(22)38(36)24-8-9-25(39)37(34-24)19(2)3)32-21-6-7-23(20(4)15-21)35-17-29(18-35)10-12-30-13-11-29/h5-9,15-16,19,30H,1,10-14,17-18H2,2-4H3,(H,31,32,33).

What are the key properties of 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 541.66 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).