1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

C26H26N8O — CID 58541955

IUPAC1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H26N8O/c1-5-23(35)17-7-8-21(33-15-28-14-31-33)19(10-17)24-32-20-11-16(18-12-29-25(27)30-13-18)6-9-22(20)34(24)26(2,3)4/h6-15H,5H2,1-4H3,(H2,27,29,30)
InChIKeyGBZSSJWZQUZBDH-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.67
Rot. Bonds5

About 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (PubChem CID 58541955) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
PubChem CID58541955
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H26N8O/c1-5-23(35)17-7-8-21(33-15-28-14-31-33)19(10-17)24-32-20-11-16(18-12-29-25(27)30-13-18)6-9-22(20)34(24)26(2,3)4/h6-15H,5H2,1-4H3,(H2,27,29,30)
InChIKeyGBZSSJWZQUZBDH-UHFFFAOYSA-N
XLogP4.67
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (CID 58541955) is 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is CCC(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The InChIKey is GBZSSJWZQUZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-5-23(35)17-7-8-21(33-15-28-14-31-33)19(10-17)24-32-20-11-16(18-12-29-25(27)30-13-18)6-9-22(20)34(24)26(2,3)4/h6-15H,5H2,1-4H3,(H2,27,29,30).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one has a molecular weight of 466.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 58541955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).