5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C23H21FN8 — CID 53237607

IUPAC5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cccc(F)c2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21FN8/c1-23(2,3)32-19-8-7-14(15-10-27-22(25)28-11-15)9-18(19)30-21(32)16-5-4-6-17(24)20(16)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28)
InChIKeyWNUQOYZJZDKXSM-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.22
Rot. Bonds3

About 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine

5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 53237607) has the molecular formula C23H21FN8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID53237607
Molecular FormulaC23H21FN8
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cccc(F)c2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21FN8/c1-23(2,3)32-19-8-7-14(15-10-27-22(25)28-11-15)9-18(19)30-21(32)16-5-4-6-17(24)20(16)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28)
InChIKeyWNUQOYZJZDKXSM-UHFFFAOYSA-N
XLogP4.22
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 53237607) is 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2cccc(F)c2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is WNUQOYZJZDKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8/c1-23(2,3)32-19-8-7-14(15-10-27-22(25)28-11-15)9-18(19)30-21(32)16-5-4-6-17(24)20(16)31-13-26-12-29-31/h4-13H,1-3H3,(H2,25,27,28).
What are the key properties of 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine?
5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 428.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-tert-butyl-2-[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 53237607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).