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

C25H23ClN6O2 — CID 176732999

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

3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176732999) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• PubChem CID: 176732999
• Molecular Formula: C25H23ClN6O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
• SMILES: Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4CCCC4CO)nc3)c(Cl)c2c1C#N
• InChI: InChI=1S/C25H23ClN6O2/c1-13-5-6-19(34)14(2)20(13)18-11-28-24-21(17(18)8-27)22(26)23(31-24)15-9-29-25(30-10-15)32-7-3-4-16(32)12-33/h5-6,9-11,16,33-34H,3-4,7,12H2,1-2H3,(H,28,31)
• InChIKey: UJQSQVDHWBQMBQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 121.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176732999) is 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

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

The canonical SMILES for 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N4CCCC4CO)nc3)c(Cl)c2c1C#N.

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

The InChIKey is UJQSQVDHWBQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-13-5-6-19(34)14(2)20(13)18-11-28-24-21(17(18)8-27)22(26)23(31-24)15-9-29-25(30-10-15)32-7-3-4-16(32)12-33/h5-6,9-11,16,33-34H,3-4,7,12H2,1-2H3,(H,28,31).

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

3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 474.95 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176732999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).