2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone

C26H31N7O3 — CID 110097599

IUPAC2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)n(CC(=O)N3CCC(c4cccc(Nc5cc(C)[nH]n5)n4)CC3)c2cc1OC
InChIInChI=1S/C26H31N7O3/c1-16-12-25(31-30-16)29-24-7-5-6-19(28-24)18-8-10-32(11-9-18)26(34)15-33-17(2)27-20-13-22(35-3)23(36-4)14-21(20)33/h5-7,12-14,18H,8-11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKOZXXHBJWXYGGE-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.94
Rot. Bonds7

About 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone

2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 110097599) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID110097599
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)n(CC(=O)N3CCC(c4cccc(Nc5cc(C)[nH]n5)n4)CC3)c2cc1OC
InChIInChI=1S/C26H31N7O3/c1-16-12-25(31-30-16)29-24-7-5-6-19(28-24)18-8-10-32(11-9-18)26(34)15-33-17(2)27-20-13-22(35-3)23(36-4)14-21(20)33/h5-7,12-14,18H,8-11,15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKOZXXHBJWXYGGE-UHFFFAOYSA-N
XLogP3.94
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone (CID 110097599) is 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone is COc1cc2nc(C)n(CC(=O)N3CCC(c4cccc(Nc5cc(C)[nH]n5)n4)CC3)c2cc1OC.
What is the InChIKey of 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is KOZXXHBJWXYGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-16-12-25(31-30-16)29-24-7-5-6-19(28-24)18-8-10-32(11-9-18)26(34)15-33-17(2)27-20-13-22(35-3)23(36-4)14-21(20)33/h5-7,12-14,18H,8-11,15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone?
2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 489.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110097599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).