3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide

C26H27N9O — CID 53238991

IUPAC3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(C)C(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H27N9O/c1-26(2,3)35-22-9-6-16(18-12-29-25(27)30-13-18)11-20(22)32-23(35)19-10-17(24(36)33(4)5)7-8-21(19)34-15-28-14-31-34/h6-15H,1-5H3,(H2,27,29,30)
InChIKeyFBKJKFVEOCEUIQ-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.78
Rot. Bonds4

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 53238991) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID53238991
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(C)C(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1
InChIInChI=1S/C26H27N9O/c1-26(2,3)35-22-9-6-16(18-12-29-25(27)30-13-18)11-20(22)32-23(35)19-10-17(24(36)33(4)5)7-8-21(19)34-15-28-14-31-34/h6-15H,1-5H3,(H2,27,29,30)
InChIKeyFBKJKFVEOCEUIQ-UHFFFAOYSA-N
XLogP3.78
TPSA120.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide (CID 53238991) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide is CN(C)C(=O)c1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.
What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is FBKJKFVEOCEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-26(2,3)35-22-9-6-16(18-12-29-25(27)30-13-18)11-20(22)32-23(35)19-10-17(24(36)33(4)5)7-8-21(19)34-15-28-14-31-34/h6-15H,1-5H3,(H2,27,29,30).
What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide?
3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 481.56 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N,N-dimethyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 53238991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).