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

C36H36F2N4O4 — CID 157462780

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@]5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C36H36F2N4O4/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6/h7-15,17H,16,18-20H2,1-6H3/t36-/m0/s1
InChIKeyKLNCIZFNWPPEGT-BHVANESWSA-N
MW626.70 g/mol
LogP6.08
Rot. Bonds8

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 157462780) has the molecular formula C36H36F2N4O4 and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID157462780
Molecular FormulaC36H36F2N4O4
Molecular Weight626.70 g/mol
Exact Mass626.27
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@]5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C36H36F2N4O4/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6/h7-15,17H,16,18-20H2,1-6H3/t36-/m0/s1
InChIKeyKLNCIZFNWPPEGT-BHVANESWSA-N
XLogP6.08
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 157462780) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@]5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is KLNCIZFNWPPEGT-BHVANESWSA-N. The full InChI is InChI=1S/C36H36F2N4O4/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6/h7-15,17H,16,18-20H2,1-6H3/t36-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 626.70 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 157462780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).