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

C35H35F2N5O5 — CID 118347934

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H35F2N5O5/c1-35(2,45)19-41-15-14-24(33(41)43)20-8-11-22(12-9-20)38-32-30-27(39-31(40-32)29-25(36)6-5-7-26(29)37)18-42(34(30)44)17-21-10-13-23(46-3)16-28(21)47-4/h5-13,16,24,45H,14-15,17-19H2,1-4H3,(H,38,39,40)
InChIKeyPDSAIBWYRPTDDU-UHFFFAOYSA-N
MW643.69 g/mol
LogP5.43
Rot. Bonds10

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347934) has the molecular formula C35H35F2N5O5 and a molecular weight of 643.69 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-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-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347934
Molecular FormulaC35H35F2N5O5
Molecular Weight643.69 g/mol
Exact Mass643.26
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H35F2N5O5/c1-35(2,45)19-41-15-14-24(33(41)43)20-8-11-22(12-9-20)38-32-30-27(39-31(40-32)29-25(36)6-5-7-26(29)37)18-42(34(30)44)17-21-10-13-23(46-3)16-28(21)47-4/h5-13,16,24,45H,14-15,17-19H2,1-4H3,(H,38,39,40)
InChIKeyPDSAIBWYRPTDDU-UHFFFAOYSA-N
XLogP5.43
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-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-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347934) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-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-[1-(2-hydroxy-2-methylpropyl)-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-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is PDSAIBWYRPTDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O5/c1-35(2,45)19-41-15-14-24(33(41)43)20-8-11-22(12-9-20)38-32-30-27(39-31(40-32)29-25(36)6-5-7-26(29)37)18-42(34(30)44)17-21-10-13-23(46-3)16-28(21)47-4/h5-13,16,24,45H,14-15,17-19H2,1-4H3,(H,38,39,40).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 643.69 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 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-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).