tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate

C32H38N6O3 — CID 155541883

About tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 155541883) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 155541883
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)n1
• InChI: InChI=1S/C32H38N6O3/c1-22-19-25(7-6-15-33)20-23(2)29(22)40-28-12-16-34-30(37-28)35-26-10-8-24(9-11-26)21-38-17-13-27(14-18-38)36-31(39)41-32(3,4)5/h6-12,16,19-20,27H,13-14,17-18,21H2,1-5H3,(H,36,39)(H,34,35,37)/b7-6+
• InChIKey: CKQJSHXHIDILAZ-VOTSOKGWSA-N
• XLogP: 6.66
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate (CID 155541883) is tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)n1.

What is the InChIKey of tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate?

The InChIKey is CKQJSHXHIDILAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-22-19-25(7-6-15-33)20-23(2)29(22)40-28-12-16-34-30(37-28)35-26-10-8-24(9-11-26)21-38-17-13-27(14-18-38)36-31(39)41-32(3,4)5/h6-12,16,19-20,27H,13-14,17-18,21H2,1-5H3,(H,36,39)(H,34,35,37)/b7-6+.

What are the key properties of tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 554.70 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 155541883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).