2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H28FN9S — CID 163239472

About 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239472) has the molecular formula C29H28FN9S and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 163239472
• Molecular Formula: C29H28FN9S
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(NC4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C29H28FN9S/c1-3-23-27(38(2)29-37-26(24(14-31)40-29)18-4-7-21(30)8-5-18)39-17-19(6-9-25(39)36-23)20-15-33-28(34-16-20)35-22-10-12-32-13-11-22/h4-9,15-17,22,32H,3,10-13H2,1-2H3,(H,33,34,35)
• InChIKey: RCLSGFCSKWDOFE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 107.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239472) is 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(NC4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is RCLSGFCSKWDOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9S/c1-3-23-27(38(2)29-37-26(24(14-31)40-29)18-4-7-21(30)8-5-18)39-17-19(6-9-25(39)36-23)20-15-33-28(34-16-20)35-22-10-12-32-13-11-22/h4-9,15-17,22,32H,3,10-13H2,1-2H3,(H,33,34,35).

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

2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 553.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-[2-(piperidin-4-ylamino)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).