6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

C29H29N7 — CID 131964761

IUPAC6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4C)ncnc21
InChIInChI=1S/C29H29N7/c1-5-36-27(22-15-30-19(2)31-16-22)34-26-25(32-18-33-28(26)36)21-11-12-24-23(13-21)29(3,17-35(24)4)14-20-9-7-6-8-10-20/h6-13,15-16,18H,5,14,17H2,1-4H3
InChIKeyQLPGCJYRSBNJOZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.23
Rot. Bonds5

About 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 131964761) has the molecular formula C29H29N7 and a molecular weight of 475.60 g/mol. Its IUPAC name is 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
PubChem CID131964761
Molecular FormulaC29H29N7
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4C)ncnc21
InChIInChI=1S/C29H29N7/c1-5-36-27(22-15-30-19(2)31-16-22)34-26-25(32-18-33-28(26)36)21-11-12-24-23(13-21)29(3,17-35(24)4)14-20-9-7-6-8-10-20/h6-13,15-16,18H,5,14,17H2,1-4H3
InChIKeyQLPGCJYRSBNJOZ-UHFFFAOYSA-N
XLogP5.23
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (CID 131964761) is 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4C)ncnc21.
What is the InChIKey of 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is QLPGCJYRSBNJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7/c1-5-36-27(22-15-30-19(2)31-16-22)34-26-25(32-18-33-28(26)36)21-11-12-24-23(13-21)29(3,17-35(24)4)14-20-9-7-6-8-10-20/h6-13,15-16,18H,5,14,17H2,1-4H3.
What are the key properties of 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 475.60 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-1,3-dimethyl-2H-indol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 131964761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).