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

C25H30FN9O2 — CID 67255137

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

3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67255137) has the molecular formula C25H30FN9O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 67255137
• Molecular Formula: C25H30FN9O2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.25
• IUPAC Name: 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCCC(Nc2cc(NCCN3CCOCC3)nc(-c3cnc4ccc(F)cn34)n2)C1
• InChI: InChI=1S/C25H30FN9O2/c26-18-3-4-23-29-15-20(35(23)16-18)25-31-21(28-7-9-33-10-12-37-13-11-33)14-22(32-25)30-19-2-1-8-34(17-19)24(36)5-6-27/h3-4,14-16,19H,1-2,5,7-13,17H2,(H2,28,30,31,32)
• InChIKey: DWVMCLKDVBTAMS-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 123.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 67255137) is 3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(Nc2cc(NCCN3CCOCC3)nc(-c3cnc4ccc(F)cn34)n2)C1.

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

The InChIKey is DWVMCLKDVBTAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9O2/c26-18-3-4-23-29-15-20(35(23)16-18)25-31-21(28-7-9-33-10-12-37-13-11-33)14-22(32-25)30-19-2-1-8-34(17-19)24(36)5-6-27/h3-4,14-16,19H,1-2,5,7-13,17H2,(H2,28,30,31,32).

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

3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 507.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67255137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).