2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C35H29F4N7O5 — CID 90408307

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90408307) has the molecular formula C35H29F4N7O5 and a molecular weight of 703.65 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 90408307
• Molecular Formula: C35H29F4N7O5
• Molecular Weight: 703.65 g/mol
• Exact Mass: 703.22
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(C#CCOCCOCCO)c2c(=O)n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H29F4N7O5/c36-24-15-23(16-25(48)17-24)31-30-32(40)41-20-42-33(30)46(44-31)19-28-43-27-9-3-6-21(7-4-11-50-13-14-51-12-10-47)29(27)34(49)45(28)18-22-5-1-2-8-26(22)35(37,38)39/h1-3,5-6,8-9,15-17,20,47-48H,10-14,18-19H2,(H2,40,41,42)
• InChIKey: DNKXAAPJUKKDSI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 163.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90408307) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(C#CCOCCOCCO)c2c(=O)n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The InChIKey is DNKXAAPJUKKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4N7O5/c36-24-15-23(16-25(48)17-24)31-30-32(40)41-20-42-33(30)46(44-31)19-28-43-27-9-3-6-21(7-4-11-50-13-14-51-12-10-47)29(27)34(49)45(28)18-22-5-1-2-8-26(22)35(37,38)39/h1-3,5-6,8-9,15-17,20,47-48H,10-14,18-19H2,(H2,40,41,42).

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 703.65 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-hydroxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90408307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).