2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C27H24FN9S — CID 170547866

About 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170547866) has the molecular formula C27H24FN9S and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 170547866
• Molecular Formula: C27H24FN9S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(N4CC(N)C4)nc3)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C27H24FN9S/c1-2-21-22(12-33-27-35-25(23(9-29)38-27)16-3-6-19(28)7-4-16)37-13-17(5-8-24(37)34-21)18-10-31-26(32-11-18)36-14-20(30)15-36/h3-8,10-11,13,20H,2,12,14-15,30H2,1H3,(H,33,35)
• InChIKey: HISAGDHTTHQDDE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170547866) is 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(N4CC(N)C4)nc3)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is HISAGDHTTHQDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9S/c1-2-21-22(12-33-27-35-25(23(9-29)38-27)16-3-6-19(28)7-4-16)37-13-17(5-8-24(37)34-21)18-10-31-26(32-11-18)36-14-20(30)15-36/h3-8,10-11,13,20H,2,12,14-15,30H2,1H3,(H,33,35).

What are the key properties of 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 525.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170547866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).