2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one

C30H27N5O3 — CID 129073513

IUPAC2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CNc2ncnc3c2ccn3-c2ccc3c(c2)CN(Cc2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/C30H27N5O3/c1-37-24-8-3-20(4-9-24)16-31-28-27-13-14-35(29(27)33-19-32-28)23-7-12-26-22(15-23)18-34(30(26)36)17-21-5-10-25(38-2)11-6-21/h3-15,19H,16-18H2,1-2H3,(H,31,32,33)
InChIKeyPPGMLQJOVSISOB-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.21
Rot. Bonds8

About 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one

2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one (PubChem CID 129073513) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
PubChem CID129073513
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CNc2ncnc3c2ccn3-c2ccc3c(c2)CN(Cc2ccc(OC)cc2)C3=O)cc1
InChIInChI=1S/C30H27N5O3/c1-37-24-8-3-20(4-9-24)16-31-28-27-13-14-35(29(27)33-19-32-28)23-7-12-26-22(15-23)18-34(30(26)36)17-21-5-10-25(38-2)11-6-21/h3-15,19H,16-18H2,1-2H3,(H,31,32,33)
InChIKeyPPGMLQJOVSISOB-UHFFFAOYSA-N
XLogP5.21
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one (CID 129073513) is 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one is COc1ccc(CNc2ncnc3c2ccn3-c2ccc3c(c2)CN(Cc2ccc(OC)cc2)C3=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one?
The InChIKey is PPGMLQJOVSISOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-37-24-8-3-20(4-9-24)16-31-28-27-13-14-35(29(27)33-19-32-28)23-7-12-26-22(15-23)18-34(30(26)36)17-21-5-10-25(38-2)11-6-21/h3-15,19H,16-18H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one?
2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one has a molecular weight of 505.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 129073513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).