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

C27H33N9O2 — CID 166899242

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

6-[4-(4-amino-4-methylpiperidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899242) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 6-[4-(4-amino-4-methylpiperidin-1-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-(4-amino-4-methylpiperidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166899242
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: 6-[4-(4-amino-4-methylpiperidin-1-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(N4CCC(C)(N)CC4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C27H33N9O2/c1-5-14-34-25(38)21-17-29-26(31-24(21)36(34)22-10-11-23(37)35(32-22)18(2)3)30-19-6-8-20(9-7-19)33-15-12-27(4,28)13-16-33/h5-11,17-18H,1,12-16,28H2,2-4H3,(H,29,30,31)
• InChIKey: QUMPCRMUKCBUMD-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 128.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.97
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-(4-amino-4-methylpiperidin-1-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-(4-amino-4-methylpiperidin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899242) is 6-[4-(4-amino-4-methylpiperidin-1-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-(4-amino-4-methylpiperidin-1-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-(4-amino-4-methylpiperidin-1-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(N4CCC(C)(N)CC4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1.

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

The InChIKey is QUMPCRMUKCBUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-5-14-34-25(38)21-17-29-26(31-24(21)36(34)22-10-11-23(37)35(32-22)18(2)3)30-19-6-8-20(9-7-19)33-15-12-27(4,28)13-16-33/h5-11,17-18H,1,12-16,28H2,2-4H3,(H,29,30,31).

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

6-[4-(4-amino-4-methylpiperidin-1-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 515.62 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-amino-4-methylpiperidin-1-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 166899242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).