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

C31H36FN7 — CID 158135556

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 158135556) has the molecular formula C31H36FN7 and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
• PubChem CID: 158135556
• Molecular Formula: C31H36FN7
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C31H36FN7/c1-19-20-3-5-22(6-4-20)29(19)36-28-16-27(21-7-9-24(10-8-21)39-13-11-38(2)12-14-39)35-31(37-28)26-18-34-30-25(26)15-23(32)17-33-30/h7-10,15-20,22,29H,3-6,11-14H2,1-2H3,(H,33,34)(H,35,36,37)
• InChIKey: KEZRMRBZARKLJX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 158135556) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

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

The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.

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

The InChIKey is KEZRMRBZARKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7/c1-19-20-3-5-22(6-4-20)29(19)36-28-16-27(21-7-9-24(10-8-21)39-13-11-38(2)12-14-39)35-31(37-28)26-18-34-30-25(26)15-23(32)17-33-30/h7-10,15-20,22,29H,3-6,11-14H2,1-2H3,(H,33,34)(H,35,36,37).

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 525.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 158135556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).