IUKQAOQBSCERFH-UHFFFAOYSA-N

Name: IUKQAOQBSCERFH-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₂₆BrF₄N₇O₂ — CID 144702718

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[[4-amino-3-[3-fluoro-5-(2-methylpropoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

SMILESCC(C)COc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1

InChIInChI=1S/C32H26BrF4N7O2/c1-17(2)15-46-21-11-19(10-20(34)12-21)28-27-29(38)39-16-40-30(27)44(42-28)14-25-41-24-9-5-8-23(33)26(24)31(45)43(25)13-18-6-3-4-7-22(18)32(35,36)37/h3-12,16-17H,13-15H2,1-2H3,(H2,38,39,40)

InChIKeyIUKQAOQBSCERFH-UHFFFAOYSA-N

MW696.50 g/mol

LogP6.84

Rot. Bonds8

About IUKQAOQBSCERFH-UHFFFAOYSA-N

IUKQAOQBSCERFH-UHFFFAOYSA-N (PubChem CID 144702718) has the molecular formula C₃₂H₂₆BrF₄N₇O₂ and a molecular weight of 696.50 g/mol. Its IUPAC name is 2-[[4-amino-3-[3-fluoro-5-(2-methylpropoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name	IUKQAOQBSCERFH-UHFFFAOYSA-N
PubChem CID	144702718
Molecular Formula	C₃₂H₂₆BrF₄N₇O₂
Molecular Weight	696.50 g/mol
Exact Mass	695.13
IUPAC Name	2-[[4-amino-3-[3-fluoro-5-(2-methylpropoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILES	CC(C)COc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1
InChI	InChI=1S/C32H26BrF4N7O2/c1-17(2)15-46-21-11-19(10-20(34)12-21)28-27-29(38)39-16-40-30(27)44(42-28)14-25-41-24-9-5-8-23(33)26(24)31(45)43(25)13-18-6-3-4-7-22(18)32(35,36)37/h3-12,16-17H,13-15H2,1-2H3,(H2,38,39,40)
InChIKey	IUKQAOQBSCERFH-UHFFFAOYSA-N
XLogP	6.84
TPSA	113.74 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.50
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of IUKQAOQBSCERFH-UHFFFAOYSA-N?

The IUPAC name of IUKQAOQBSCERFH-UHFFFAOYSA-N (CID 144702718) is 2-[[4-amino-3-[3-fluoro-5-(2-methylpropoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for IUKQAOQBSCERFH-UHFFFAOYSA-N?

The canonical SMILES for IUKQAOQBSCERFH-UHFFFAOYSA-N is CC(C)COc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.

What is the InChIKey of IUKQAOQBSCERFH-UHFFFAOYSA-N?

The InChIKey is IUKQAOQBSCERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF4N7O2/c1-17(2)15-46-21-11-19(10-20(34)12-21)28-27-29(38)39-16-40-30(27)44(42-28)14-25-41-24-9-5-8-23(33)26(24)31(45)43(25)13-18-6-3-4-7-22(18)32(35,36)37/h3-12,16-17H,13-15H2,1-2H3,(H2,38,39,40).

What are the key properties of IUKQAOQBSCERFH-UHFFFAOYSA-N?

IUKQAOQBSCERFH-UHFFFAOYSA-N has a molecular weight of 696.50 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for IUKQAOQBSCERFH-UHFFFAOYSA-N is sourced from PubChem (CID 144702718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 144702718 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.