6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C34H41F3N8O3 — CID 162774650

About 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 162774650) has the molecular formula C34H41F3N8O3 and a molecular weight of 666.75 g/mol. Its IUPAC name is 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 162774650
• Molecular Formula: C34H41F3N8O3
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.33
• IUPAC Name: 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCOC)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C34H41F3N8O3/c1-3-18-44-32(47)27-24-38-33(41-31(27)45(44)29-12-10-11-28(40-29)34(35,36)37)39-25-14-16-26(17-15-25)42-19-21-43(22-20-42)30(46)13-8-6-4-5-7-9-23-48-2/h3,10-12,14-17,24H,1,4-9,13,18-23H2,2H3,(H,38,39,41)
• InChIKey: WOTBFVDPOVFUQU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 162774650) is 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCOC)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.

What is the InChIKey of 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WOTBFVDPOVFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N8O3/c1-3-18-44-32(47)27-24-38-33(41-31(27)45(44)29-12-10-11-28(40-29)34(35,36)37)39-25-14-16-26(17-15-25)42-19-21-43(22-20-42)30(46)13-8-6-4-5-7-9-23-48-2/h3,10-12,14-17,24H,1,4-9,13,18-23H2,2H3,(H,38,39,41).

What are the key properties of 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 666.75 g/mol, XLogP of 5.95, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(9-methoxynonanoyl)piperazin-1-yl]anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 162774650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).