2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one

C24H24N8O3 — CID 168991682

About 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one

2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one (PubChem CID 168991682) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one
• PubChem CID: 168991682
• Molecular Formula: C24H24N8O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one
• SMILES: COc1cc2c(cc1Nc1cnc(C)nc1)ncn2-c1ccc([C@H](C)O)c(-n2[nH]c(=O)cc2C)n1
• InChI: InChI=1S/C24H24N8O3/c1-13-7-23(34)30-32(13)24-17(14(2)33)5-6-22(29-24)31-12-27-18-8-19(21(35-4)9-20(18)31)28-16-10-25-15(3)26-11-16/h5-12,14,28,33H,1-4H3,(H,30,34)/t14-/m0/s1
• InChIKey: NGBBZMYSWNLOAZ-AWEZNQCLSA-N
• XLogP: 3.11
• TPSA: 135.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one?

The IUPAC name of 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one (CID 168991682) is 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one.

What is the SMILES notation for 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one?

The canonical SMILES for 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one is COc1cc2c(cc1Nc1cnc(C)nc1)ncn2-c1ccc([C@H](C)O)c(-n2[nH]c(=O)cc2C)n1.

What is the InChIKey of 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one?

The InChIKey is NGBBZMYSWNLOAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-13-7-23(34)30-32(13)24-17(14(2)33)5-6-22(29-24)31-12-27-18-8-19(21(35-4)9-20(18)31)28-16-10-25-15(3)26-11-16/h5-12,14,28,33H,1-4H3,(H,30,34)/t14-/m0/s1.

What are the key properties of 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one?

2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one has a molecular weight of 472.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 168991682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).