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

C27H30F3N9O2 — CID 168756006

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

1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168756006) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168756006
• Molecular Formula: C27H30F3N9O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)c(CC(F)(F)F)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C27H30F3N9O2/c1-4-11-37-25(41)20-16-32-26(34-24(20)39(37)22-7-8-23(40)38(35-22)17(2)3)33-19-5-6-21(36-12-9-31-10-13-36)18(14-19)15-27(28,29)30/h4-8,14,16-17,31H,1,9-13,15H2,2-3H3,(H,32,33,34)
• InChIKey: MJDQXWYISNCVOA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 114.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.16
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 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168756006) is 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)c(CC(F)(F)F)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

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

The InChIKey is MJDQXWYISNCVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-4-11-37-25(41)20-16-32-26(34-24(20)39(37)22-7-8-23(40)38(35-22)17(2)3)33-19-5-6-21(36-12-9-31-10-13-36)18(14-19)15-27(28,29)30/h4-8,14,16-17,31H,1,9-13,15H2,2-3H3,(H,32,33,34).

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

1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 569.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[4-piperazin-1-yl-3-(2,2,2-trifluoroethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168756006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).