1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate

C32H36F3N7O6 — CID 76514415

About 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate (PubChem CID 76514415) has the molecular formula C32H36F3N7O6 and a molecular weight of 671.68 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate
• PubChem CID: 76514415
• Molecular Formula: C32H36F3N7O6
• Molecular Weight: 671.68 g/mol
• Exact Mass: 671.27
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C32H36F3N7O6/c1-7-26(43)37-19-9-8-10-20(15-19)38-27-22(32(33,34)35)17-36-29(40-27)39-23-12-11-21(16-25(23)46-5)41-13-14-42(24(18-41)28(44)47-6)30(45)48-31(2,3)4/h7-12,15-17,24H,1,13-14,18H2,2-6H3,(H,37,43)(H2,36,38,39,40)
• InChIKey: PUWQKIDGGISRJQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate (CID 76514415) is 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate?

The InChIKey is PUWQKIDGGISRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O6/c1-7-26(43)37-19-9-8-10-20(15-19)38-27-22(32(33,34)35)17-36-29(40-27)39-23-12-11-21(16-25(23)46-5)41-13-14-42(24(18-41)28(44)47-6)30(45)48-31(2,3)4/h7-12,15-17,24H,1,13-14,18H2,2-6H3,(H,37,43)(H2,36,38,39,40).

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate has a molecular weight of 671.68 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 76514415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).