3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile

C21H17BrN6 — CID 58367866

About 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile

3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 58367866) has the molecular formula C21H17BrN6 and a molecular weight of 433.31 g/mol. Its IUPAC name is 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 58367866
• Molecular Formula: C21H17BrN6
• Molecular Weight: 433.31 g/mol
• Exact Mass: 432.07
• IUPAC Name: 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: CC(C)n1cc(-c2ccnc(Nc3c(Br)cccc3C#N)n2)c2ccncc21
• InChI: InChI=1S/C21H17BrN6/c1-13(2)28-12-16(15-6-8-24-11-19(15)28)18-7-9-25-21(26-18)27-20-14(10-23)4-3-5-17(20)22/h3-9,11-13H,1-2H3,(H,25,26,27)
• InChIKey: GRRBKWPTHJWUBE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.31
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile (CID 58367866) is 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile is CC(C)n1cc(-c2ccnc(Nc3c(Br)cccc3C#N)n2)c2ccncc21.

What is the InChIKey of 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is GRRBKWPTHJWUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6/c1-13(2)28-12-16(15-6-8-24-11-19(15)28)18-7-9-25-21(26-18)27-20-14(10-23)4-3-5-17(20)22/h3-9,11-13H,1-2H3,(H,25,26,27).

What are the key properties of 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile?

3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 433.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 58367866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).