tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile

C63H67ClF3N17O4 — CID 162001120

About tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile

tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile (PubChem CID 162001120) has the molecular formula C63H67ClF3N17O4 and a molecular weight of 1218.79 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile
• PubChem CID: 162001120
• Molecular Formula: C63H67ClF3N17O4
• Molecular Weight: 1218.79 g/mol
• Exact Mass: 1217.52
• IUPAC Name: tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(C#N)nc(-c3cnc4ccc(F)cn34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Cl)nc(-c3cnc4ccc(F)cn34)n2)C1.N#Cc1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C23H25FN6O2.C22H25ClFN5O2.C18H17FN6/c1-23(2,3)32-22(31)29-8-4-5-15(13-29)9-17-10-18(11-25)28-21(27-17)19-12-26-20-7-6-16(24)14-30(19)20;1-22(2,3)31-21(30)28-8-4-5-14(12-28)9-16-10-18(23)27-20(26-16)17-11-25-19-7-6-15(24)13-29(17)19;19-13-3-4-17-22-10-16(25(17)11-13)18-23-14(7-15(8-20)24-18)6-12-2-1-5-21-9-12/h6-7,10,12,14-15H,4-5,8-9,13H2,1-3H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3;3-4,7,10-12,21H,1-2,5-6,9H2/t15-;14-;12-/m000/s1
• InChIKey: YSFNHDOFFQMSNE-FGSPHJDQSA-N
• XLogP: 11.11
• TPSA: 247.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.79
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile?

The IUPAC name of tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile (CID 162001120) is tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile.

What is the SMILES notation for tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile?

The canonical SMILES for tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(C#N)nc(-c3cnc4ccc(F)cn34)n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Cl)nc(-c3cnc4ccc(F)cn34)n2)C1.N#Cc1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile?

The InChIKey is YSFNHDOFFQMSNE-FGSPHJDQSA-N. The full InChI is InChI=1S/C23H25FN6O2.C22H25ClFN5O2.C18H17FN6/c1-23(2,3)32-22(31)29-8-4-5-15(13-29)9-17-10-18(11-25)28-21(27-17)19-12-26-20-7-6-16(24)14-30(19)20;1-22(2,3)31-21(30)28-8-4-5-14(12-28)9-16-10-18(23)27-20(26-16)17-11-25-19-7-6-15(24)13-29(17)19;19-13-3-4-17-22-10-16(25(17)11-13)18-23-14(7-15(8-20)24-18)6-12-2-1-5-21-9-12/h6-7,10,12,14-15H,4-5,8-9,13H2,1-3H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3;3-4,7,10-12,21H,1-2,5-6,9H2/t15-;14-;12-/m000/s1.

What are the key properties of tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile?

tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile has a molecular weight of 1218.79 g/mol, XLogP of 11.11, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[[6-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 162001120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).