2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol

C28H23F3N4O3 — CID 137058849

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)c(F)c4)c3c2O)c(OC)c1
InChIInChI=1S/C28H23F3N4O3/c1-15-7-9-17(11-21(15)31)32-27-25-22(33-26(34-27)24-19(29)5-4-6-20(24)30)14-35(28(25)36)13-16-8-10-18(37-2)12-23(16)38-3/h4-12,14,36H,13H2,1-3H3,(H,32,33,34)
InChIKeyUXSQXACBNBWIJK-UHFFFAOYSA-N
MW520.51 g/mol
LogP6.34
Rot. Bonds7

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137058849) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137058849
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)c(F)c4)c3c2O)c(OC)c1
InChIInChI=1S/C28H23F3N4O3/c1-15-7-9-17(11-21(15)31)32-27-25-22(33-26(34-27)24-19(29)5-4-6-20(24)30)14-35(28(25)36)13-16-8-10-18(37-2)12-23(16)38-3/h4-12,14,36H,13H2,1-3H3,(H,32,33,34)
InChIKeyUXSQXACBNBWIJK-UHFFFAOYSA-N
XLogP6.34
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

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Related Compounds

2,4-Disubstituted Pyrimidine 2h
CID 5329421
2-(2,4-Dimethoxyphenyl)-3H-imidazo(4,5-b)pyridine
CID 156890
Antiproliferative agent-14
CID 86280647
3-[8-Amino-1-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538587
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
CID 46865566
3-Cyclobutyl-1-(2-ethoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960806
3-Cyclobutyl-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57961010
3-Methoxy-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401390
2,6-Difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164619437
2,6-Difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164629223
1H-Purine, 8-(2,4-dimethoxyphenyl)-
CID 3059912

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol (CID 137058849) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)c(F)c4)c3c2O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is UXSQXACBNBWIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-15-7-9-17(11-21(15)31)32-27-25-22(33-26(34-27)24-19(29)5-4-6-20(24)30)14-35(28(25)36)13-16-8-10-18(37-2)12-23(16)38-3/h4-12,14,36H,13H2,1-3H3,(H,32,33,34).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 520.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(3-fluoro-4-methylanilino)pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137058849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).