6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

C28H27N7 — CID 131964639

IUPAC6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4)ncnc21
InChIInChI=1S/C28H27N7/c1-4-35-26(21-14-29-18(2)30-15-21)34-25-24(32-17-33-27(25)35)20-10-11-23-22(12-20)28(3,16-31-23)13-19-8-6-5-7-9-19/h5-12,14-15,17,31H,4,13,16H2,1-3H3
InChIKeyTWGCTDKQNHDIPP-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.20
Rot. Bonds5

About 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine

6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 131964639) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
PubChem CID131964639
Molecular FormulaC28H27N7
Molecular Weight461.57 g/mol
Exact Mass461.23
IUPAC Name6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4)ncnc21
InChIInChI=1S/C28H27N7/c1-4-35-26(21-14-29-18(2)30-15-21)34-25-24(32-17-33-27(25)35)20-10-11-23-22(12-20)28(3,16-31-23)13-19-8-6-5-7-9-19/h5-12,14-15,17,31H,4,13,16H2,1-3H3
InChIKeyTWGCTDKQNHDIPP-UHFFFAOYSA-N
XLogP5.20
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine (CID 131964639) is 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(Cc3ccccc3)CN4)ncnc21.
What is the InChIKey of 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is TWGCTDKQNHDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7/c1-4-35-26(21-14-29-18(2)30-15-21)34-25-24(32-17-33-27(25)35)20-10-11-23-22(12-20)28(3,16-31-23)13-19-8-6-5-7-9-19/h5-12,14-15,17,31H,4,13,16H2,1-3H3.
What are the key properties of 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine?
6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 461.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-3-methyl-1,2-dihydroindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 131964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).