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

C31H28F2N4O4 — CID 122526103

IUPAC2-(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
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1
InChIInChI=1S/C31H28F2N4O4/c1-31(2)16-41-25-12-18(9-11-20(25)31)34-29-27-23(35-28(36-29)26-21(32)6-5-7-22(26)33)15-37(30(27)38)14-17-8-10-19(39-3)13-24(17)40-4/h5-13H,14-16H2,1-4H3,(H,34,35,36)
InChIKeyVQUWFAUBZMKNFT-UHFFFAOYSA-N
MW558.59 g/mol
LogP6.01
Rot. Bonds7

About 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

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 (PubChem CID 122526103) has the molecular formula C31H28F2N4O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID122526103
Molecular FormulaC31H28F2N4O4
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Name2-(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
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1
InChIInChI=1S/C31H28F2N4O4/c1-31(2)16-41-25-12-18(9-11-20(25)31)34-29-27-23(35-28(36-29)26-21(32)6-5-7-22(26)33)15-37(30(27)38)14-17-8-10-19(39-3)13-24(17)40-4/h5-13H,14-16H2,1-4H3,(H,34,35,36)
InChIKeyVQUWFAUBZMKNFT-UHFFFAOYSA-N
XLogP6.01
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
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
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
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-[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
4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane
CID 144913211
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118395227
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830
4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 122520195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is VQUWFAUBZMKNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4/c1-31(2)16-41-25-12-18(9-11-20(25)31)34-29-27-23(35-28(36-29)26-21(32)6-5-7-22(26)33)15-37(30(27)38)14-17-8-10-19(39-3)13-24(17)40-4/h5-13H,14-16H2,1-4H3,(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 558.59 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 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-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 122526103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).