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

C32H29F2N3O4 — CID 162459489

IUPAC4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC5CCC5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H29F2N3O4/c1-39-23-14-11-20(28(16-23)40-2)17-37-18-27-30(32(37)38)26(35-31(36-27)29-24(33)7-4-8-25(29)34)15-19-9-12-22(13-10-19)41-21-5-3-6-21/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3
InChIKeyCXORMZCAFGOZNZ-UHFFFAOYSA-N
MW557.60 g/mol
LogP6.12
Rot. Bonds9

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

4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 162459489) has the molecular formula C32H29F2N3O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID162459489
Molecular FormulaC32H29F2N3O4
Molecular Weight557.60 g/mol
Exact Mass557.21
IUPAC Name4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC5CCC5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H29F2N3O4/c1-39-23-14-11-20(28(16-23)40-2)17-37-18-27-30(32(37)38)26(35-31(36-27)29-24(33)7-4-8-25(29)34)15-19-9-12-22(13-10-19)41-21-5-3-6-21/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3
InChIKeyCXORMZCAFGOZNZ-UHFFFAOYSA-N
XLogP6.12
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
CID 158777796
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 159346135
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913422
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 145146734
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122526103
(3R)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;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-(4,4-dimethyl-2-oxoimidazolidin-1-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 158357096
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348222
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;formaldehyde
CID 144913404

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 162459489) is 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(OC5CCC5)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is CXORMZCAFGOZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O4/c1-39-23-14-11-20(28(16-23)40-2)17-37-18-27-30(32(37)38)26(35-31(36-27)29-24(33)7-4-8-25(29)34)15-19-9-12-22(13-10-19)41-21-5-3-6-21/h4,7-14,16,21H,3,5-6,15,17-18H2,1-2H3.
What are the key properties of 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 557.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 162459489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).