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

C24H23N9O — CID 58541896

IUPAC3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)(C)n1c(-c2cc(C(N)=O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H23N9O/c1-24(2,3)33-20-7-4-14(16-10-28-23(26)29-11-16)9-18(20)31-22(33)17-8-15(21(25)34)5-6-19(17)32-13-27-12-30-32/h4-13H,1-3H3,(H2,25,34)(H2,26,28,29)
InChIKeyPKCLUWHKFXLVGS-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.18
Rot. Bonds4

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

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 58541896) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID58541896
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)(C)n1c(-c2cc(C(N)=O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C24H23N9O/c1-24(2,3)33-20-7-4-14(16-10-28-23(26)29-11-16)9-18(20)31-22(33)17-8-15(21(25)34)5-6-19(17)32-13-27-12-30-32/h4-13H,1-3H3,(H2,25,34)(H2,26,28,29)
InChIKeyPKCLUWHKFXLVGS-UHFFFAOYSA-N
XLogP3.18
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
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]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide (CID 58541896) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-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]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide is CC(C)(C)n1c(-c2cc(C(N)=O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is PKCLUWHKFXLVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c1-24(2,3)33-20-7-4-14(16-10-28-23(26)29-11-16)9-18(20)31-22(33)17-8-15(21(25)34)5-6-19(17)32-13-27-12-30-32/h4-13H,1-3H3,(H2,25,34)(H2,26,28,29).
What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 453.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 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]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 58541896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).