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

C29H35N9O2 — CID 166899235

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

6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899235) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166899235
• Molecular Formula: C29H35N9O2
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.29
• IUPAC Name: 6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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(N4CCC5(CC4)CN(C)C5)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C29H35N9O2/c1-5-14-36-27(40)23-17-30-28(32-26(23)38(36)24-10-11-25(39)37(33-24)20(2)3)31-21-6-8-22(9-7-21)35-15-12-29(13-16-35)18-34(4)19-29/h5-11,17,20H,1,12-16,18-19H2,2-4H3,(H,30,31,32)
• InChIKey: PKTVKENJNHKPQQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 106.11 Ų
• H-Bond Donors: 1
• 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	3.18
H-Bond Donors ≤ 5	1
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-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899235) is 6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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(N4CCC5(CC4)CN(C)C5)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1.

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

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

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

6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-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 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166899235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).