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

C38H38F2N4O5 — CID 157436987

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H38F2N4O5/c1-38(15-16-44(37(38)46)26-13-17-49-18-14-26)25-10-7-23(8-11-25)19-30-34-31(42-35(41-30)33-28(39)5-4-6-29(33)40)22-43(36(34)45)21-24-9-12-27(47-2)20-32(24)48-3/h4-12,20,26H,13-19,21-22H2,1-3H3
InChIKeyAGHYHXNXXDINOF-UHFFFAOYSA-N
MW668.74 g/mol
LogP5.85
Rot. Bonds9

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-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]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 157436987) has the molecular formula C38H38F2N4O5 and a molecular weight of 668.74 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]phenyl]methyl]-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]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID157436987
Molecular FormulaC38H38F2N4O5
Molecular Weight668.74 g/mol
Exact Mass668.28
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C38H38F2N4O5/c1-38(15-16-44(37(38)46)26-13-17-49-18-14-26)25-10-7-23(8-11-25)19-30-34-31(42-35(41-30)33-28(39)5-4-6-29(33)40)22-43(36(34)45)21-24-9-12-27(47-2)20-32(24)48-3/h4-12,20,26H,13-19,21-22H2,1-3H3
InChIKeyAGHYHXNXXDINOF-UHFFFAOYSA-N
XLogP5.85
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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]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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 157436987) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(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]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AGHYHXNXXDINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O5/c1-38(15-16-44(37(38)46)26-13-17-49-18-14-26)25-10-7-23(8-11-25)19-30-34-31(42-35(41-30)33-28(39)5-4-6-29(33)40)22-43(36(34)45)21-24-9-12-27(47-2)20-32(24)48-3/h4-12,20,26H,13-19,21-22H2,1-3H3.
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]phenyl]methyl]-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]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 668.74 g/mol, XLogP of 5.85, 9 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-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 157436987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).