2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C60H44Br2F8N14O4 — CID 161007786

IUPAC2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESCC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C32H26BrF4N7O2.C28H18BrF4N7O2/c1-31(2,3)46-20-12-18(11-19(34)13-20)27-26-28(38)39-16-40-29(26)44(42-27)15-24-41-23-10-6-9-22(33)25(23)30(45)43(24)14-17-7-4-5-8-21(17)32(35,36)37;29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40);1-10,13,41H,11-12H2,(H2,34,35,36)
InChIKeyTWSQQGVQNPNJTH-UHFFFAOYSA-N
MW1336.90 g/mol
LogP12.49
Rot. Bonds11

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 161007786) has the molecular formula C60H44Br2F8N14O4 and a molecular weight of 1336.90 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
PubChem CID161007786
Molecular FormulaC60H44Br2F8N14O4
Molecular Weight1336.90 g/mol
Exact Mass1334.19
IUPAC Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
SMILESCC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C32H26BrF4N7O2.C28H18BrF4N7O2/c1-31(2,3)46-20-12-18(11-19(34)13-20)27-26-28(38)39-16-40-29(26)44(42-27)15-24-41-23-10-6-9-22(33)25(23)30(45)43(24)14-17-7-4-5-8-21(17)32(35,36)37;29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40);1-10,13,41H,11-12H2,(H2,34,35,36)
InChIKeyTWSQQGVQNPNJTH-UHFFFAOYSA-N
XLogP12.49
TPSA238.48 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.90
LogP ≤ 512.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[[4-Amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145984959
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[2-(2-methoxyethoxy)ethoxymethyl]quinazolin-4-one
CID 68169454
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90401413
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90408537
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90431692
2-[[4-Amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90431771
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90431813
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 90444032
2-[[4-Amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 118875575
2-[[7-Amino-9-(3-fluoro-5-hydroxyphenyl)-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 129215698
2-[[7-Amino-9-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4,6-tetrazonin-2-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 132156215
2-[[4-Amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluoro-3-methoxyphenyl)methyl]-5-(6-morpholin-4-yl-6-oxohex-1-ynyl)quinazolin-4-one
CID 136176939

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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 161007786) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]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 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is CC(C)(C)Oc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is TWSQQGVQNPNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF4N7O2.C28H18BrF4N7O2/c1-31(2,3)46-20-12-18(11-19(34)13-20)27-26-28(38)39-16-40-29(26)44(42-27)15-24-41-23-10-6-9-22(33)25(23)30(45)43(24)14-17-7-4-5-8-21(17)32(35,36)37;29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15/h4-13,16H,14-15H2,1-3H3,(H2,38,39,40);1-10,13,41H,11-12H2,(H2,34,35,36).
What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 1336.90 g/mol, XLogP of 12.49, 11 rotatable bonds, 3 hydrogen bond donors, and 18 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-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;2-[[4-amino-3-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 161007786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).