5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C20H15N5O — CID 176733004

About 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176733004) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 176733004
• Molecular Formula: C20H15N5O
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.13
• IUPAC Name: 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• SMILES: Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cncnc3)cc2c1C#N
• InChI: InChI=1S/C20H15N5O/c1-11-3-4-18(26)12(2)19(11)16-9-24-20-14(15(16)6-21)5-17(25-20)13-7-22-10-23-8-13/h3-5,7-10,26H,1-2H3,(H,24,25)
• InChIKey: WVMBTTBLABTWGT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 98.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176733004) is 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

What is the SMILES notation for 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The canonical SMILES for 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cncnc3)cc2c1C#N.

What is the InChIKey of 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

The InChIKey is WVMBTTBLABTWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-11-3-4-18(26)12(2)19(11)16-9-24-20-14(15(16)6-21)5-17(25-20)13-7-22-10-23-8-13/h3-5,7-10,26H,1-2H3,(H,24,25).

What are the key properties of 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?

5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176733004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).