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

C29H22F5N3O5S — CID 158048652

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C29H22F5N3O5S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34/h3-11,13H,12,14-15H2,1-2H3
InChIKeyRYGZZXRHFNEDKV-UHFFFAOYSA-N
MW619.57 g/mol
LogP5.48
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 158048652) has the molecular formula C29H22F5N3O5S and a molecular weight of 619.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID158048652
Molecular FormulaC29H22F5N3O5S
Molecular Weight619.57 g/mol
Exact Mass619.12
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C29H22F5N3O5S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34/h3-11,13H,12,14-15H2,1-2H3
InChIKeyRYGZZXRHFNEDKV-UHFFFAOYSA-N
XLogP5.48
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-amino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347916
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348194
methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
CID 118348316
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118394954
4-anilino-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118394985
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122520380
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 144913241
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline
CID 160533492
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(4-ethyl-3-fluoroanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 166989103
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 140736362

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 158048652) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is RYGZZXRHFNEDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O5S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 619.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 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-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 158048652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).