2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C34H35FN10O2S — CID 170547876

About 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170547876) has the molecular formula C34H35FN10O2S and a molecular weight of 666.79 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]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-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 170547876
• Molecular Formula: C34H35FN10O2S
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.26
• IUPAC Name: 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)N5CC[C@H](O)C5)CC4)nc3)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C34H35FN10O2S/c1-2-27-28(18-39-34-41-32(29(15-36)48-34)22-3-6-25(35)7-4-22)45-19-23(5-8-30(45)40-27)24-16-37-33(38-17-24)43-13-11-42(12-14-43)21-31(47)44-10-9-26(46)20-44/h3-8,16-17,19,26,46H,2,9-14,18,20-21H2,1H3,(H,39,41)/t26-/m0/s1
• InChIKey: XIIHXGPFWRQHLO-SANMLTNESA-N
• XLogP: 3.82
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]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-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170547876) is 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]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-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]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-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)N5CC[C@H](O)C5)CC4)nc3)cn2c1CNc1nc(-c2ccc(F)cc2)c(C#N)s1.

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

The InChIKey is XIIHXGPFWRQHLO-SANMLTNESA-N. The full InChI is InChI=1S/C34H35FN10O2S/c1-2-27-28(18-39-34-41-32(29(15-36)48-34)22-3-6-25(35)7-4-22)45-19-23(5-8-30(45)40-27)24-16-37-33(38-17-24)43-13-11-42(12-14-43)21-31(47)44-10-9-26(46)20-44/h3-8,16-17,19,26,46H,2,9-14,18,20-21H2,1H3,(H,39,41)/t26-/m0/s1.

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

2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 666.79 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170547876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).