5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one

C24H23N7O — CID 131964744

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H23N7O/c1-3-31-21(16-11-25-14(2)26-12-16)30-20-19(27-13-28-22(20)31)15-6-7-18-17(10-15)24(23(32)29-18)8-4-5-9-24/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,29,32)
InChIKeyIXRQPTSKMVNFKA-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.04
Rot. Bonds3

About 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one (PubChem CID 131964744) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one
PubChem CID131964744
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCC3)C(=O)N4)ncnc21
InChIInChI=1S/C24H23N7O/c1-3-31-21(16-11-25-14(2)26-12-16)30-20-19(27-13-28-22(20)31)15-6-7-18-17(10-15)24(23(32)29-18)8-4-5-9-24/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,29,32)
InChIKeyIXRQPTSKMVNFKA-UHFFFAOYSA-N
XLogP4.04
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one (CID 131964744) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCC3)C(=O)N4)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one?
The InChIKey is IXRQPTSKMVNFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-3-31-21(16-11-25-14(2)26-12-16)30-20-19(27-13-28-22(20)31)15-6-7-18-17(10-15)24(23(32)29-18)8-4-5-9-24/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,29,32).
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one has a molecular weight of 425.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 131964744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).