tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C30H31F3N6O3 — CID 71208949

About tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71208949) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 71208949
• Molecular Formula: C30H31F3N6O3
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.24
• IUPAC Name: tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cccc(C(N)=O)c4)n3)cc2)CC1
• InChI: InChI=1S/C30H31F3N6O3/c1-29(2,3)42-28(41)39-15-13-38(14-16-39)19-21-7-10-23(11-8-21)36-27-35-18-24(30(31,32)33)25(37-27)12-9-20-5-4-6-22(17-20)26(34)40/h4-8,10-11,17-18H,13-16,19H2,1-3H3,(H2,34,40)(H,35,36,37)
• InChIKey: YHZUQLDDFHVDHO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 71208949) is tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cccc(C(N)=O)c4)n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is YHZUQLDDFHVDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-29(2,3)42-28(41)39-15-13-38(14-16-39)19-21-7-10-23(11-8-21)36-27-35-18-24(30(31,32)33)25(37-27)12-9-20-5-4-6-22(17-20)26(34)40/h4-8,10-11,17-18H,13-16,19H2,1-3H3,(H2,34,40)(H,35,36,37).

What are the key properties of tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71208949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).