6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one

C23H21N7O — CID 141403068

IUPAC6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3ccc(-c4ncc[nH]4)cc3)nc21
InChIInChI=1S/C23H21N7O/c1-13(2)16-5-3-4-6-17(16)30-22-18(27-23(30)31)19(24)28-21(29-22)15-9-7-14(8-10-15)20-25-11-12-26-20/h3-13H,1-2H3,(H,25,26)(H,27,31)(H2,24,28,29)
InChIKeyZLPBMUHGFVOEKB-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.87
Rot. Bonds4

About 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one

6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 141403068) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID141403068
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3ccc(-c4ncc[nH]4)cc3)nc21
InChIInChI=1S/C23H21N7O/c1-13(2)16-5-3-4-6-17(16)30-22-18(27-23(30)31)19(24)28-21(29-22)15-9-7-14(8-10-15)20-25-11-12-26-20/h3-13H,1-2H3,(H,25,26)(H,27,31)(H2,24,28,29)
InChIKeyZLPBMUHGFVOEKB-UHFFFAOYSA-N
XLogP3.87
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 141403068) is 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-n1c(=O)[nH]c2c(N)nc(-c3ccc(-c4ncc[nH]4)cc3)nc21.
What is the InChIKey of 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is ZLPBMUHGFVOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-13(2)16-5-3-4-6-17(16)30-22-18(27-23(30)31)19(24)28-21(29-22)15-9-7-14(8-10-15)20-25-11-12-26-20/h3-13H,1-2H3,(H,25,26)(H,27,31)(H2,24,28,29).
What are the key properties of 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one?
6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 411.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 141403068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).