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

C23H22BrN9 — CID 57335783

IUPAC5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine
SMILESCCC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H22BrN9/c1-4-23(2,3)33-19-6-5-14(15-9-28-22(25)29-10-15)7-18(19)31-21(33)17-8-16(24)11-27-20(17)32-13-26-12-30-32/h5-13H,4H2,1-3H3,(H2,25,28,29)
InChIKeyLFNSJHKHGUCMKJ-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.63
Rot. Bonds5

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

5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 57335783) has the molecular formula C23H22BrN9 and a molecular weight of 504.40 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID57335783
Molecular FormulaC23H22BrN9
Molecular Weight504.40 g/mol
Exact Mass503.12
IUPAC Name5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine
SMILESCCC(C)(C)n1c(-c2cc(Br)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H22BrN9/c1-4-23(2,3)33-19-6-5-14(15-9-28-22(25)29-10-15)7-18(19)31-21(33)17-8-16(24)11-27-20(17)32-13-26-12-30-32/h5-13H,4H2,1-3H3,(H2,25,28,29)
InChIKeyLFNSJHKHGUCMKJ-UHFFFAOYSA-N
XLogP4.63
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.63
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-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine (CID 57335783) is 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-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-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine is CCC(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-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is LFNSJHKHGUCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN9/c1-4-23(2,3)33-19-6-5-14(15-9-28-22(25)29-10-15)7-18(19)31-21(33)17-8-16(24)11-27-20(17)32-13-26-12-30-32/h5-13H,4H2,1-3H3,(H2,25,28,29).
What are the key properties of 5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine?
5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 504.40 g/mol, XLogP of 4.63, 5 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-(2-methylbutan-2-yl)benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 57335783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).