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

C28H31FN6O2 — CID 159223220

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine (PubChem CID 159223220) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 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-(5-morpholin-4-ylfuran-2-yl)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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine
• PubChem CID: 159223220
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2c[nH]c3ncc(F)cc23)n1
• InChI: InChI=1S/C28H31FN6O2/c1-16-17-2-4-18(5-3-17)26(16)33-24-13-22(23-6-7-25(37-23)35-8-10-36-11-9-35)32-28(34-24)21-15-31-27-20(21)12-19(29)14-30-27/h6-7,12-18,26H,2-5,8-11H2,1H3,(H,30,31)(H,32,33,34)
• InChIKey: ZTMGJWXWOGCTHX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 92.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-morpholin-4-ylfuran-2-yl)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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine (CID 159223220) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-morpholin-4-ylfuran-2-yl)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-(5-morpholin-4-ylfuran-2-yl)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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)o2)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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine?

The InChIKey is ZTMGJWXWOGCTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-16-17-2-4-18(5-3-17)26(16)33-24-13-22(23-6-7-25(37-23)35-8-10-36-11-9-35)32-28(34-24)21-15-31-27-20(21)12-19(29)14-30-27/h6-7,12-18,26H,2-5,8-11H2,1H3,(H,30,31)(H,32,33,34).

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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine?

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine has a molecular weight of 502.59 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(5-morpholin-4-ylfuran-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 159223220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).