2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C37H37F2N5O5 — CID 118348212

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C37H37F2N5O5/c1-37(15-16-44(36(37)46)25-13-17-49-18-14-25)23-8-10-24(11-9-23)40-34-32-29(41-33(42-34)31-27(38)5-4-6-28(31)39)21-43(35(32)45)20-22-7-12-26(47-2)19-30(22)48-3/h4-12,19,25H,13-18,20-21H2,1-3H3,(H,40,41,42)
InChIKeyIWIZSGXRWOEEPH-UHFFFAOYSA-N
MW669.73 g/mol
LogP6.01
Rot. Bonds9

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348212) has the molecular formula C37H37F2N5O5 and a molecular weight of 669.73 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118348212
Molecular FormulaC37H37F2N5O5
Molecular Weight669.73 g/mol
Exact Mass669.28
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C37H37F2N5O5/c1-37(15-16-44(36(37)46)25-13-17-49-18-14-25)23-8-10-24(11-9-23)40-34-32-29(41-33(42-34)31-27(38)5-4-6-28(31)39)21-43(35(32)45)20-22-7-12-26(47-2)19-30(22)48-3/h4-12,19,25H,13-18,20-21H2,1-3H3,(H,40,41,42)
InChIKeyIWIZSGXRWOEEPH-UHFFFAOYSA-N
XLogP6.01
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348212) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is IWIZSGXRWOEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O5/c1-37(15-16-44(36(37)46)25-13-17-49-18-14-25)23-8-10-24(11-9-23)40-34-32-29(41-33(42-34)31-27(38)5-4-6-28(31)39)21-43(35(32)45)20-22-7-12-26(47-2)19-30(22)48-3/h4-12,19,25H,13-18,20-21H2,1-3H3,(H,40,41,42).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 669.73 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).