1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine

C27H26N10 — CID 123424038

IUPAC1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine
SMILESCn1cc(-c2ccc(-n3cncn3)c(-c3nc4cc(Nc5ncccn5)ccc4n3C(C)(C)C)c2)cn1
InChIInChI=1S/C27H26N10/c1-27(2,3)37-24-9-7-20(33-26-29-10-5-11-30-26)13-22(24)34-25(37)21-12-18(19-14-31-35(4)15-19)6-8-23(21)36-17-28-16-32-36/h5-17H,1-4H3,(H,29,30,33)
InChIKeyIZRDAWBDSRSPCT-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.97
Rot. Bonds5

About 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine

1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine (PubChem CID 123424038) has the molecular formula C27H26N10 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine
PubChem CID123424038
Molecular FormulaC27H26N10
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine
SMILESCn1cc(-c2ccc(-n3cncn3)c(-c3nc4cc(Nc5ncccn5)ccc4n3C(C)(C)C)c2)cn1
InChIInChI=1S/C27H26N10/c1-27(2,3)37-24-9-7-20(33-26-29-10-5-11-30-26)13-22(24)34-25(37)21-12-18(19-14-31-35(4)15-19)6-8-23(21)36-17-28-16-32-36/h5-17H,1-4H3,(H,29,30,33)
InChIKeyIZRDAWBDSRSPCT-UHFFFAOYSA-N
XLogP4.97
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The IUPAC name of 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine (CID 123424038) is 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine.
What is the SMILES notation for 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The canonical SMILES for 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine is Cn1cc(-c2ccc(-n3cncn3)c(-c3nc4cc(Nc5ncccn5)ccc4n3C(C)(C)C)c2)cn1.
What is the InChIKey of 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
The InChIKey is IZRDAWBDSRSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10/c1-27(2,3)37-24-9-7-20(33-26-29-10-5-11-30-26)13-22(24)34-25(37)21-12-18(19-14-31-35(4)15-19)6-8-23(21)36-17-28-16-32-36/h5-17H,1-4H3,(H,29,30,33).
What are the key properties of 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine?
1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine has a molecular weight of 490.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[5-(1-methylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-N-pyrimidin-2-ylbenzimidazol-5-amine is sourced from PubChem (CID 123424038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).