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

C30H29F3N6O3 — CID 86675721

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

tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 86675721) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 86675721
• Molecular Formula: C30H29F3N6O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cccc5c4C(=O)NC5)n3)cc2)CC1
• InChI: InChI=1S/C30H29F3N6O3/c1-29(2,3)42-28(41)39-15-13-38(14-16-39)22-10-8-21(9-11-22)36-27-35-18-23(30(31,32)33)24(37-27)12-7-19-5-4-6-20-17-34-26(40)25(19)20/h4-6,8-11,18H,13-17H2,1-3H3,(H,34,40)(H,35,36,37)
• InChIKey: BEJHXGAKGDIBIM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 86675721) is tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4cccc5c4C(=O)NC5)n3)cc2)CC1.

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

The InChIKey is BEJHXGAKGDIBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-29(2,3)42-28(41)39-15-13-38(14-16-39)22-10-8-21(9-11-22)36-27-35-18-23(30(31,32)33)24(37-27)12-7-19-5-4-6-20-17-34-26(40)25(19)20/h4-6,8-11,18H,13-17H2,1-3H3,(H,34,40)(H,35,36,37).

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

tert-butyl 4-[4-[[4-[2-(3-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 4.94, 3 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-oxo-1,2-dihydroisoindol-4-yl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 86675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).