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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid

C64H69F3N16O8 — CID 160848731

About 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid

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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid (PubChem CID 160848731) has the molecular formula C64H69F3N16O8 and a molecular weight of 1247.35 g/mol. Its IUPAC name is 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid
• PubChem CID: 160848731
• Molecular Formula: C64H69F3N16O8
• Molecular Weight: 1247.35 g/mol
• Exact Mass: 1246.54
• IUPAC Name: 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid
• 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(C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1.O=C(O)c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C23H25FN6O2.C23H26FN5O4.C18H18FN5O2/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;1-23(2,3)33-22(32)28-8-4-5-14(12-28)9-16-10-17(21(30)31)27-20(26-16)18-11-25-19-7-6-15(24)13-29(18)19;19-12-3-4-16-21-9-15(24(16)10-12)17-22-13(7-14(23-17)18(25)26)6-11-2-1-5-20-8-11/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,(H,30,31);3-4,7,9-11,20H,1-2,5-6,8H2,(H,25,26)/t15-;14-;11-/m000/s1
• InChIKey: SIZDXFNOTHNFEX-FZTNUEJQSA-N
• XLogP: 9.98
• TPSA: 298.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.35
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid?

The IUPAC name of 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid (CID 160848731) is 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid?

The canonical SMILES for 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid 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(C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1.O=C(O)c1cc(C[C@@H]2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid?

The InChIKey is SIZDXFNOTHNFEX-FZTNUEJQSA-N. The full InChI is InChI=1S/C23H25FN6O2.C23H26FN5O4.C18H18FN5O2/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;1-23(2,3)33-22(32)28-8-4-5-14(12-28)9-16-10-17(21(30)31)27-20(26-16)18-11-25-19-7-6-15(24)13-29(18)19;19-12-3-4-16-21-9-15(24(16)10-12)17-22-13(7-14(23-17)18(25)26)6-11-2-1-5-20-8-11/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,(H,30,31);3-4,7,9-11,20H,1-2,5-6,8H2,(H,25,26)/t15-;14-;11-/m000/s1.

What are the key properties of 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid?

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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid has a molecular weight of 1247.35 g/mol, XLogP of 9.98, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3S)-piperidin-3-yl]methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 160848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).