5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

C22H20BrN9 — CID 57335648

IUPAC5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C22H20BrN9/c1-22(2,3)32-18-5-4-13(14-8-27-21(24)28-9-14)6-17(18)30-20(32)16-7-15(23)10-26-19(16)31-12-25-11-29-31/h4-12H,1-3H3,(H2,24,27,28)
InChIKeyHLMARNZNRRJDOA-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.24
Rot. Bonds3

About 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine

5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 57335648) has the molecular formula C22H20BrN9 and a molecular weight of 490.37 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
PubChem CID57335648
Molecular FormulaC22H20BrN9
Molecular Weight490.37 g/mol
Exact Mass489.10
IUPAC Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine
SMILESCC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C22H20BrN9/c1-22(2,3)32-18-5-4-13(14-8-27-21(24)28-9-14)6-17(18)30-20(32)16-7-15(23)10-26-19(16)31-12-25-11-29-31/h4-12H,1-3H3,(H2,24,27,28)
InChIKeyHLMARNZNRRJDOA-UHFFFAOYSA-N
XLogP4.24
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine (CID 57335648) is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is CC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is HLMARNZNRRJDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN9/c1-22(2,3)32-18-5-4-13(14-8-27-21(24)28-9-14)6-17(18)30-20(32)16-7-15(23)10-26-19(16)31-12-25-11-29-31/h4-12H,1-3H3,(H2,24,27,28).
What are the key properties of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine?
5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 490.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 57335648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).