2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C28H24F2N4O3 — CID 118347802

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C28H24F2N4O3/c1-16-7-10-18(11-8-16)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-17-9-12-19(36-2)13-23(17)37-3/h4-13H,14-15H2,1-3H3,(H,31,32,33)
InChIKeyFMNSWJKKZSGZGJ-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.65
Rot. Bonds7

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347802) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347802
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C28H24F2N4O3/c1-16-7-10-18(11-8-16)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-17-9-12-19(36-2)13-23(17)37-3/h4-13H,14-15H2,1-3H3,(H,31,32,33)
InChIKeyFMNSWJKKZSGZGJ-UHFFFAOYSA-N
XLogP5.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347802) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is FMNSWJKKZSGZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-16-7-10-18(11-8-16)31-27-25-22(32-26(33-27)24-20(29)5-4-6-21(24)30)15-34(28(25)35)14-17-9-12-19(36-2)13-23(17)37-3/h4-13H,14-15H2,1-3H3,(H,31,32,33).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 502.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).