1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C24H21N9O2 — CID 168991407

About 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991407) has the molecular formula C24H21N9O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 168991407
• Molecular Formula: C24H21N9O2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.18
• IUPAC Name: 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: COc1ccnnc1Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(C#N)cc2C)n1
• InChI: InChI=1S/C24H21N9O2/c1-14-10-17(12-25)31-33(14)24-18(15(2)34)5-7-22(29-24)32-13-26-19-11-16(4-6-20(19)32)28-23-21(35-3)8-9-27-30-23/h4-11,13,15,34H,1-3H3,(H,28,30)
• InChIKey: QCVBEDFWUMFSQZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 139.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991407) is 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is COc1ccnnc1Nc1ccc2c(c1)ncn2-c1ccc(C(C)O)c(-n2nc(C#N)cc2C)n1.

What is the InChIKey of 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is QCVBEDFWUMFSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O2/c1-14-10-17(12-25)31-33(14)24-18(15(2)34)5-7-22(29-24)32-13-26-19-11-16(4-6-20(19)32)28-23-21(35-3)8-9-27-30-23/h4-11,13,15,34H,1-3H3,(H,28,30).

What are the key properties of 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 467.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).