6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione

C26H25N7O2 — CID 71720026

IUPAC6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C26H25N7O2/c1-4-5-11-32-21(14-33-22-23(28-25(32)33)31(3)26(35)29-24(22)34)18-12-16(10-9-15(18)2)17-7-6-8-20-19(17)13-27-30-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,27,30)(H,29,34,35)
InChIKeyXZIADLYCTOCKRV-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.99
Rot. Bonds5

About 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione

6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 71720026) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione
PubChem CID71720026
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C26H25N7O2/c1-4-5-11-32-21(14-33-22-23(28-25(32)33)31(3)26(35)29-24(22)34)18-12-16(10-9-15(18)2)17-7-6-8-20-19(17)13-27-30-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,27,30)(H,29,34,35)
InChIKeyXZIADLYCTOCKRV-UHFFFAOYSA-N
XLogP3.99
TPSA105.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione (CID 71720026) is 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XZIADLYCTOCKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-4-5-11-32-21(14-33-22-23(28-25(32)33)31(3)26(35)29-24(22)34)18-12-16(10-9-15(18)2)17-7-6-8-20-19(17)13-27-30-20/h6-10,12-14H,4-5,11H2,1-3H3,(H,27,30)(H,29,34,35).
What are the key properties of 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione?
6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 467.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7-[5-(1H-indazol-4-yl)-2-methylphenyl]-4-methylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 71720026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).