tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C30H32BrF3N6O4S — CID 170528625

About tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 170528625) has the molecular formula C30H32BrF3N6O4S and a molecular weight of 709.59 g/mol. Its IUPAC name is tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 170528625
• Molecular Formula: C30H32BrF3N6O4S
• Molecular Weight: 709.59 g/mol
• Exact Mass: 708.13
• IUPAC Name: tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1Cc2c([nH]c(=S)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H32BrF3N6O4S/c1-17-13-20-23(16-39(17)25(41)18-5-7-22(31)21(14-18)30(32,33)34)36-27(45)40(26(20)42)19-6-8-24(35-15-19)37-9-11-38(12-10-37)28(43)44-29(2,3)4/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,36,45)/t17-/m1/s1
• InChIKey: JEZCHQYUUKIYHM-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 170528625) is tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is C[C@@H]1Cc2c([nH]c(=S)n(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JEZCHQYUUKIYHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H32BrF3N6O4S/c1-17-13-20-23(16-39(17)25(41)18-5-7-22(31)21(14-18)30(32,33)34)36-27(45)40(26(20)42)19-6-8-24(35-15-19)37-9-11-38(12-10-37)28(43)44-29(2,3)4/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,36,45)/t17-/m1/s1.

What are the key properties of tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 709.59 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170528625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).