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

C28H33N9O2 — CID 168756127

About 6-[4-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168756127) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6-[4-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168756127
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 6-[4-(4-cyclopropylpiperazin-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(N4CCN(C5CC5)CC4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C28H33N9O2/c1-4-13-35-27(39)23-18-29-28(31-26(23)37(35)24-11-12-25(38)36(32-24)19(2)3)30-20-5-7-21(8-6-20)33-14-16-34(17-15-33)22-9-10-22/h4-8,11-12,18-19,22H,1,9-10,13-17H2,2-3H3,(H,29,30,31)
• InChIKey: JZVJPACGPCJBNS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 106.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	2.93
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-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168756127) is 6-[4-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-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(N4CCN(C5CC5)CC4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[4-(4-cyclopropylpiperazin-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 JZVJPACGPCJBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-4-13-35-27(39)23-18-29-28(31-26(23)37(35)24-11-12-25(38)36(32-24)19(2)3)30-20-5-7-21(8-6-20)33-14-16-34(17-15-33)22-9-10-22/h4-8,11-12,18-19,22H,1,9-10,13-17H2,2-3H3,(H,29,30,31).

What are the key properties of 6-[4-(4-cyclopropylpiperazin-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-cyclopropylpiperazin-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 527.63 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyclopropylpiperazin-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 168756127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).