1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one

C31H31F3N8O3 — CID 171355567

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171355567) has the molecular formula C31H31F3N8O3 and a molecular weight of 620.64 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171355567
• Molecular Formula: C31H31F3N8O3
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.25
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(OC(F)(F)F)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C31H31F3N8O3/c1-30(2,44)25-8-5-9-26(37-25)42-27-24(28(43)41(42)22-6-4-7-23(18-22)45-31(32,33)34)19-35-29(38-27)36-20-10-12-21(13-11-20)40-16-14-39(3)15-17-40/h4-13,18-19,44H,14-17H2,1-3H3,(H,35,36,38)
• InChIKey: QLHZJXOMHSBCGL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	4.59
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 171355567) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(OC(F)(F)F)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is QLHZJXOMHSBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O3/c1-30(2,44)25-8-5-9-26(37-25)42-27-24(28(43)41(42)22-6-4-7-23(18-22)45-31(32,33)34)19-35-29(38-27)36-20-10-12-21(13-11-20)40-16-14-39(3)15-17-40/h4-13,18-19,44H,14-17H2,1-3H3,(H,35,36,38).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 620.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171355567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).