3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid

C25H29F2N5O2 — CID 126733456

About 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid

3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 126733456) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 126733456
• Molecular Formula: C25H29F2N5O2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.23
• IUPAC Name: 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
• SMILES: CC1CC2CC(C)CC(C(CC(=O)O)Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)(C1)C2
• InChI: InChI=1S/C25H29F2N5O2/c1-13-3-15-4-14(2)8-25(7-13,9-15)20(6-21(33)34)31-24-19(27)12-30-23(32-24)18-11-29-22-17(18)5-16(26)10-28-22/h5,10-15,20H,3-4,6-9H2,1-2H3,(H,28,29)(H,33,34)(H,30,31,32)
• InChIKey: XIXVIYRSDICZIF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid (CID 126733456) is 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid is CC1CC2CC(C)CC(C(CC(=O)O)Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)(C1)C2.

What is the InChIKey of 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is XIXVIYRSDICZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-13-3-15-4-14(2)8-25(7-13,9-15)20(6-21(33)34)31-24-19(27)12-30-23(32-24)18-11-29-22-17(18)5-16(26)10-28-22/h5,10-15,20H,3-4,6-9H2,1-2H3,(H,28,29)(H,33,34)(H,30,31,32).

What are the key properties of 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid?

3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 126733456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).