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

C35H35F2N5O4 — CID 118348329

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@]5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H35F2N5O4/c1-34(2)19-35(3,33(44)41(34)4)21-11-13-22(14-12-21)38-31-29-26(39-30(40-31)28-24(36)8-7-9-25(28)37)18-42(32(29)43)17-20-10-15-23(45-5)16-27(20)46-6/h7-16H,17-19H2,1-6H3,(H,38,39,40)/t35-/m0/s1
InChIKeyCDNOATBHGYQPSD-DHUJRADRSA-N
MW627.69 g/mol
LogP6.24
Rot. Bonds8

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-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]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348329) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 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]anilino]-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]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118348329
Molecular FormulaC35H35F2N5O4
Molecular Weight627.69 g/mol
Exact Mass627.27
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@]5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H35F2N5O4/c1-34(2)19-35(3,33(44)41(34)4)21-11-13-22(14-12-21)38-31-29-26(39-30(40-31)28-24(36)8-7-9-25(28)37)18-42(32(29)43)17-20-10-15-23(45-5)16-27(20)46-6/h7-16H,17-19H2,1-6H3,(H,38,39,40)/t35-/m0/s1
InChIKeyCDNOATBHGYQPSD-DHUJRADRSA-N
XLogP6.24
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-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]anilino]-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]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348329) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-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-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([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]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is CDNOATBHGYQPSD-DHUJRADRSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c1-34(2)19-35(3,33(44)41(34)4)21-11-13-22(14-12-21)38-31-29-26(39-30(40-31)28-24(36)8-7-9-25(28)37)18-42(32(29)43)17-20-10-15-23(45-5)16-27(20)46-6/h7-16H,17-19H2,1-6H3,(H,38,39,40)/t35-/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]anilino]-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]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 627.69 g/mol, XLogP of 6.24, 8 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-[4-[(3S)-1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).