3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C31H34F2N6O2S — CID 158680189

About 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158680189) has the molecular formula C31H34F2N6O2S and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 158680189
• Molecular Formula: C31H34F2N6O2S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(CC4C5CCC(CC5)C4C(=O)O)c3F)s2)CC1
• InChI: InChI=1S/C31H34F2N6O2S/c1-38-8-10-39(11-9-38)16-20-6-7-25(42-20)28-27(33)24(13-21-17-2-4-18(5-3-17)26(21)31(40)41)36-30(37-28)23-15-35-29-22(23)12-19(32)14-34-29/h6-7,12,14-15,17-18,21,26H,2-5,8-11,13,16H2,1H3,(H,34,35)(H,40,41)
• InChIKey: SYXJRIAJSNWYDF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158680189) is 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(CC4C5CCC(CC5)C4C(=O)O)c3F)s2)CC1.

What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is SYXJRIAJSNWYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2S/c1-38-8-10-39(11-9-38)16-20-6-7-25(42-20)28-27(33)24(13-21-17-2-4-18(5-3-17)26(21)31(40)41)36-30(37-28)23-15-35-29-22(23)12-19(32)14-34-29/h6-7,12,14-15,17-18,21,26H,2-5,8-11,13,16H2,1H3,(H,34,35)(H,40,41).

What are the key properties of 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 592.72 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158680189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).