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

C28H24F2N4O4 — CID 137030091

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)cc1
InChIInChI=1S/C28H24F2N4O4/c1-36-18-11-8-17(9-12-18)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-16-7-10-19(37-2)13-23(16)38-3/h4-13,15,35H,14H2,1-3H3,(H,31,32,33)
InChIKeyQNIJQEJHADYJBY-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.90
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137030091) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137030091
Molecular FormulaC28H24F2N4O4
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)cc1
InChIInChI=1S/C28H24F2N4O4/c1-36-18-11-8-17(9-12-18)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-16-7-10-19(37-2)13-23(16)38-3/h4-13,15,35H,14H2,1-3H3,(H,31,32,33)
InChIKeyQNIJQEJHADYJBY-UHFFFAOYSA-N
XLogP5.90
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
(2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)methanol
CID 44411305
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
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-phenoxyphenyl)purin-2-yl]amino]phenol
CID 164608944
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-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol (CID 137030091) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol is COc1ccc(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is QNIJQEJHADYJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4/c1-36-18-11-8-17(9-12-18)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-16-7-10-19(37-2)13-23(16)38-3/h4-13,15,35H,14H2,1-3H3,(H,31,32,33).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 518.52 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methoxyanilino)pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137030091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).