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

C29H25F3N4O3 — CID 166989103

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCCc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1F
InChIInChI=1S/C29H25F3N4O3/c1-4-16-8-10-18(12-22(16)32)33-28-26-23(34-27(35-28)25-20(30)6-5-7-21(25)31)15-36(29(26)37)14-17-9-11-19(38-2)13-24(17)39-3/h5-13H,4,14-15H2,1-3H3,(H,33,34,35)
InChIKeyFAJFDSLDJUIXHE-UHFFFAOYSA-N
MW534.54 g/mol
LogP6.04
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 166989103) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID166989103
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCCc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1F
InChIInChI=1S/C29H25F3N4O3/c1-4-16-8-10-18(12-22(16)32)33-28-26-23(34-27(35-28)25-20(30)6-5-7-21(25)31)15-36(29(26)37)14-17-9-11-19(38-2)13-24(17)39-3/h5-13H,4,14-15H2,1-3H3,(H,33,34,35)
InChIKeyFAJFDSLDJUIXHE-UHFFFAOYSA-N
XLogP6.04
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431849
2-(2,6-Difluorophenyl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118348149
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310465
3-[2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]-N-[(4-fluorophenyl)methyl]propanamide
CID 16188033
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341323
2-(2,6-Difluorophenyl)-4-(4-propan-2-yloxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347772
2-(2,6-Difluorophenyl)-4-[4-(2-methoxyethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347885
2-(2,6-difluorophenyl)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122507195
2-(2,6-Difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122520349
2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 5310351
(S)-2-(2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-1H-benzo[d]imidazol-5-yl)-6-((2-oxopyrrolidin-3-yl)amino)pyrimidine-4-carboxamide
CID 118414547
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-7-methyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 16029303

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 166989103) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-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-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is FAJFDSLDJUIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-4-16-8-10-18(12-22(16)32)33-28-26-23(34-27(35-28)25-20(30)6-5-7-21(25)31)15-36(29(26)37)14-17-9-11-19(38-2)13-24(17)39-3/h5-13H,4,14-15H2,1-3H3,(H,33,34,35).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 534.54 g/mol, XLogP of 6.04, 8 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-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 166989103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).