tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H31N7O2 — CID 135389048

About tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135389048) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135389048
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Nc2nccc(-n3c(CC#N)cnc3-c3ccc4ccccc4c3)n2)C1
• InChI: InChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)35-16-6-9-23(19-35)33-27-31-15-13-25(34-27)36-24(12-14-30)18-32-26(36)22-11-10-20-7-4-5-8-21(20)17-22/h4-5,7-8,10-11,13,15,17-18,23H,6,9,12,16,19H2,1-3H3,(H,31,33,34)
• InChIKey: ZADKRSYFUOEQDS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135389048) is tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nccc(-n3c(CC#N)cnc3-c3ccc4ccccc4c3)n2)C1.

What is the InChIKey of tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZADKRSYFUOEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)35-16-6-9-23(19-35)33-27-31-15-13-25(34-27)36-24(12-14-30)18-32-26(36)22-11-10-20-7-4-5-8-21(20)17-22/h4-5,7-8,10-11,13,15,17-18,23H,6,9,12,16,19H2,1-3H3,(H,31,33,34).

What are the key properties of tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135389048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).