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

C24H21N9O — CID 168991715

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

1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991715) has the molecular formula C24H21N9O and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 168991715
• Molecular Formula: C24H21N9O
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.19
• IUPAC Name: 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: Cc1ccc(Nc2ccc3ncn(-c4ccc([C@H](C)O)c(-n5nc(C#N)cc5C)n4)c3c2)nn1
• InChI: InChI=1S/C24H21N9O/c1-14-4-8-22(30-29-14)27-17-5-7-20-21(11-17)32(13-26-20)23-9-6-19(16(3)34)24(28-23)33-15(2)10-18(12-25)31-33/h4-11,13,16,34H,1-3H3,(H,27,30)/t16-/m0/s1
• InChIKey: GWCCCSJHFVPSQT-INIZCTEOSA-N
• XLogP: 3.68
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991715) is 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

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

The canonical SMILES for 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1ccc(Nc2ccc3ncn(-c4ccc([C@H](C)O)c(-n5nc(C#N)cc5C)n4)c3c2)nn1.

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

The InChIKey is GWCCCSJHFVPSQT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N9O/c1-14-4-8-22(30-29-14)27-17-5-7-20-21(11-17)32(13-26-20)23-9-6-19(16(3)34)24(28-23)33-15(2)10-18(12-25)31-33/h4-11,13,16,34H,1-3H3,(H,27,30)/t16-/m0/s1.

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

1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).