5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile

C23H20N10 — CID 57335781

IUPAC5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)n1c(-c2cc(C#N)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H20N10/c1-23(2,3)33-19-5-4-15(16-10-28-22(25)29-11-16)7-18(19)31-21(33)17-6-14(8-24)9-27-20(17)32-13-26-12-30-32/h4-7,9-13H,1-3H3,(H2,25,28,29)
InChIKeyLJQWUPDBJRODAK-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.34
Rot. Bonds3

About 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile

5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile (PubChem CID 57335781) has the molecular formula C23H20N10 and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile
PubChem CID57335781
Molecular FormulaC23H20N10
Molecular Weight436.48 g/mol
Exact Mass436.19
IUPAC Name5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile
SMILESCC(C)(C)n1c(-c2cc(C#N)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H20N10/c1-23(2,3)33-19-5-4-15(16-10-28-22(25)29-11-16)7-18(19)31-21(33)17-6-14(8-24)9-27-20(17)32-13-26-12-30-32/h4-7,9-13H,1-3H3,(H2,25,28,29)
InChIKeyLJQWUPDBJRODAK-UHFFFAOYSA-N
XLogP3.34
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile (CID 57335781) is 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile is CC(C)(C)n1c(-c2cc(C#N)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile?
The InChIKey is LJQWUPDBJRODAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N10/c1-23(2,3)33-19-5-4-15(16-10-28-22(25)29-11-16)7-18(19)31-21(33)17-6-14(8-24)9-27-20(17)32-13-26-12-30-32/h4-7,9-13H,1-3H3,(H2,25,28,29).
What are the key properties of 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile?
5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 57335781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).