tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C26H35FN8O2 — CID 86692679

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86692679) has the molecular formula C26H35FN8O2 and a molecular weight of 510.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 86692679
• Molecular Formula: C26H35FN8O2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.29
• IUPAC Name: tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CN1CCN(c2cc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc(-c3cnc4ccc(F)cn34)n2)CC1
• InChI: InChI=1S/C26H35FN8O2/c1-26(2,3)37-25(36)34-9-5-6-19(17-34)29-21-14-23(33-12-10-32(4)11-13-33)31-24(30-21)20-15-28-22-8-7-18(27)16-35(20)22/h7-8,14-16,19H,5-6,9-13,17H2,1-4H3,(H,29,30,31)/t19-/m1/s1
• InChIKey: BVTVMFMRDXCADH-LJQANCHMSA-N
• XLogP: 3.49
• TPSA: 91.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86692679) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CN1CCN(c2cc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc(-c3cnc4ccc(F)cn34)n2)CC1.

What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is BVTVMFMRDXCADH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35FN8O2/c1-26(2,3)37-25(36)34-9-5-6-19(17-34)29-21-14-23(33-12-10-32(4)11-13-33)31-24(30-21)20-15-28-22-8-7-18(27)16-35(20)22/h7-8,14-16,19H,5-6,9-13,17H2,1-4H3,(H,29,30,31)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86692679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).