3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C22H25FN8O2 — CID 67255255

About 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67255255) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 67255255
• Molecular Formula: C22H25FN8O2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: COCCNc1cc(NC2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C22H25FN8O2/c1-33-10-8-25-18-11-19(27-16-3-2-9-30(14-16)21(32)6-7-24)29-22(28-18)17-12-26-20-5-4-15(23)13-31(17)20/h4-5,11-13,16H,2-3,6,8-10,14H2,1H3,(H2,25,27,28,29)
• InChIKey: KRKSGGPIACPUND-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 67255255) is 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is COCCNc1cc(NC2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is KRKSGGPIACPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-33-10-8-25-18-11-19(27-16-3-2-9-30(14-16)21(32)6-7-24)29-22(28-18)17-12-26-20-5-4-15(23)13-31(17)20/h4-5,11-13,16H,2-3,6,8-10,14H2,1H3,(H2,25,27,28,29).

What are the key properties of 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 452.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67255255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).