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

C21H17N5O2 — CID 176732984

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

5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176732984) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 176732984
• Molecular Formula: C21H17N5O2
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.14
• IUPAC Name: 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• SMILES: Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(CO)nc3)cc2c1C#N
• InChI: InChI=1S/C21H17N5O2/c1-11-3-4-18(28)12(2)20(11)16-9-25-21-14(15(16)6-22)5-17(26-21)13-7-23-19(10-27)24-8-13/h3-5,7-9,27-28H,10H2,1-2H3,(H,25,26)
• InChIKey: HPWDNCCTFVPOFM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176732984) is 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

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

The canonical SMILES for 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(CO)nc3)cc2c1C#N.

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

The InChIKey is HPWDNCCTFVPOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-11-3-4-18(28)12(2)20(11)16-9-25-21-14(15(16)6-22)5-17(26-21)13-7-23-19(10-27)24-8-13/h3-5,7-9,27-28H,10H2,1-2H3,(H,25,26).

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

5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 371.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176732984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).