7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C33H33N5O6 — CID 129071661

IUPAC7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1
InChIInChI=1S/C33H33N5O6/c1-19-26-12-22(8-11-25(26)33(40)37(19)16-20-6-9-23(41-2)13-28(20)43-4)36-31-27-15-30(39)38(32(27)35-18-34-31)17-21-7-10-24(42-3)14-29(21)44-5/h6-14,18-19H,15-17H2,1-5H3,(H,34,35,36)
InChIKeyOHHNGEJOJKTRFA-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.06
Rot. Bonds10

About 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129071661) has the molecular formula C33H33N5O6 and a molecular weight of 595.66 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129071661
Molecular FormulaC33H33N5O6
Molecular Weight595.66 g/mol
Exact Mass595.24
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1
InChIInChI=1S/C33H33N5O6/c1-19-26-12-22(8-11-25(26)33(40)37(19)16-20-6-9-23(41-2)13-28(20)43-4)36-31-27-15-30(39)38(32(27)35-18-34-31)17-21-7-10-24(42-3)14-29(21)44-5/h6-14,18-19H,15-17H2,1-5H3,(H,34,35,36)
InChIKeyOHHNGEJOJKTRFA-UHFFFAOYSA-N
XLogP5.06
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129071661) is 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)Cc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OHHNGEJOJKTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6/c1-19-26-12-22(8-11-25(26)33(40)37(19)16-20-6-9-23(41-2)13-28(20)43-4)36-31-27-15-30(39)38(32(27)35-18-34-31)17-21-7-10-24(42-3)14-29(21)44-5/h6-14,18-19H,15-17H2,1-5H3,(H,34,35,36).
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 595.66 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl]-4-[[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129071661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).