6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H33N9O3 — CID 166899331

About 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899331) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166899331
• Molecular Formula: C27H33N9O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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(N4CCC(N)CC4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C27H33N9O3/c1-5-12-34-26(38)20-16-29-27(31-25(20)36(34)23-8-9-24(37)35(32-23)17(2)3)30-19-6-7-21(22(15-19)39-4)33-13-10-18(28)11-14-33/h5-9,15-18H,1,10-14,28H2,2-4H3,(H,29,30,31)
• InChIKey: CMMFQCUROWTMGA-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 138.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899331) is 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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-(4-aminopiperidin-1-yl)-3-methoxyanilino]-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(N4CCC(N)CC4)c(OC)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CMMFQCUROWTMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-5-12-34-26(38)20-16-29-27(31-25(20)36(34)23-8-9-24(37)35(32-23)17(2)3)30-19-6-7-21(22(15-19)39-4)33-13-10-18(28)11-14-33/h5-9,15-18H,1,10-14,28H2,2-4H3,(H,29,30,31).

What are the key properties of 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 531.62 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-aminopiperidin-1-yl)-3-methoxyanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166899331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).