3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

C23H26FN5O2 — CID 123219046

About 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid

3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (PubChem CID 123219046) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
• PubChem CID: 123219046
• Molecular Formula: C23H26FN5O2
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.21
• IUPAC Name: 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid
• SMILES: C=Cc1cnc(-c2c[nH]c3ncc(F)cc23)nc1NC(CC(=O)O)C1(C)CCCCC1
• InChI: InChI=1S/C23H26FN5O2/c1-3-14-11-25-22(17-13-27-21-16(17)9-15(24)12-26-21)29-20(14)28-18(10-19(30)31)23(2)7-5-4-6-8-23/h3,9,11-13,18H,1,4-8,10H2,2H3,(H,26,27)(H,30,31)(H,25,28,29)
• InChIKey: WEVMIQUQOSLGEO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?

The IUPAC name of 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid (CID 123219046) is 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid.

What is the SMILES notation for 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?

The canonical SMILES for 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is C=Cc1cnc(-c2c[nH]c3ncc(F)cc23)nc1NC(CC(=O)O)C1(C)CCCCC1.

What is the InChIKey of 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?

The InChIKey is WEVMIQUQOSLGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-3-14-11-25-22(17-13-27-21-16(17)9-15(24)12-26-21)29-20(14)28-18(10-19(30)31)23(2)7-5-4-6-8-23/h3,9,11-13,18H,1,4-8,10H2,2H3,(H,26,27)(H,30,31)(H,25,28,29).

What are the key properties of 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid?

3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid has a molecular weight of 423.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-ethenyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 123219046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).