2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

C22H22N10 — CID 71549818

IUPAC2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3cccn3)n2)n1
InChIInChI=1S/C22H22N10/c1-14-24-15(2)32(28-14)20-11-19(26-22(27-20)31-10-6-9-23-31)30-12-16(13-30)21-25-17-7-4-5-8-18(17)29(21)3/h4-11,16H,12-13H2,1-3H3
InChIKeyYEAKOKCXGLUHSM-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole

2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (PubChem CID 71549818) has the molecular formula C22H22N10 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
PubChem CID71549818
Molecular FormulaC22H22N10
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole
SMILESCc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3cccn3)n2)n1
InChIInChI=1S/C22H22N10/c1-14-24-15(2)32(28-14)20-11-19(26-22(27-20)31-10-6-9-23-31)30-12-16(13-30)21-25-17-7-4-5-8-18(17)29(21)3/h4-11,16H,12-13H2,1-3H3
InChIKeyYEAKOKCXGLUHSM-UHFFFAOYSA-N
XLogP2.35
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole (CID 71549818) is 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3cccn3)n2)n1.
What is the InChIKey of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
The InChIKey is YEAKOKCXGLUHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10/c1-14-24-15(2)32(28-14)20-11-19(26-22(27-20)31-10-6-9-23-31)30-12-16(13-30)21-25-17-7-4-5-8-18(17)29(21)3/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole?
2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole has a molecular weight of 426.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrazol-1-ylpyrimidin-4-yl]azetidin-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 71549818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).