2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine

C27H28FN5 — CID 157189486

About 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine

2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine (PubChem CID 157189486) has the molecular formula C27H28FN5 and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine
• PubChem CID: 157189486
• Molecular Formula: C27H28FN5
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.23
• IUPAC Name: 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine
• SMILES: Cc1nc2[nH]cc(-c3nc(NC4C5CCC(CC5)C4C)cc(-c4ccccc4)n3)c2cc1F
• InChI: InChI=1S/C27H28FN5/c1-15-17-8-10-19(11-9-17)25(15)32-24-13-23(18-6-4-3-5-7-18)31-27(33-24)21-14-29-26-20(21)12-22(28)16(2)30-26/h3-7,12-15,17,19,25H,8-11H2,1-2H3,(H,29,30)(H,31,32,33)
• InChIKey: MGMQHHWAAISVID-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine?

The IUPAC name of 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine (CID 157189486) is 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine.

What is the SMILES notation for 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine?

The canonical SMILES for 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine is Cc1nc2[nH]cc(-c3nc(NC4C5CCC(CC5)C4C)cc(-c4ccccc4)n3)c2cc1F.

What is the InChIKey of 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine?

The InChIKey is MGMQHHWAAISVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5/c1-15-17-8-10-19(11-9-17)25(15)32-24-13-23(18-6-4-3-5-7-18)31-27(33-24)21-14-29-26-20(21)12-22(28)16(2)30-26/h3-7,12-15,17,19,25H,8-11H2,1-2H3,(H,29,30)(H,31,32,33).

What are the key properties of 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine?

2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine has a molecular weight of 441.55 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 157189486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).