3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid

C32H45N7O3S2 — CID 175589262

About 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid

3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid (PubChem CID 175589262) has the molecular formula C32H45N7O3S2 and a molecular weight of 639.89 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid
• PubChem CID: 175589262
• Molecular Formula: C32H45N7O3S2
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.30
• IUPAC Name: 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid
• SMILES: CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=S)SCCC(=O)O)C(C(C)(C)C)C3)n2)c1
• InChI: InChI=1S/C32H45N7O3S2/c1-20-28(27-21(2)37-42-22(27)3)35-29(24-10-8-9-23(17-24)18-34-13-12-33-7)36-30(20)38-14-15-39(25(19-38)32(4,5)6)31(43)44-16-11-26(40)41/h8-10,17,25,33-34H,11-16,18-19H2,1-7H3,(H,40,41)
• InChIKey: NNIVHTPWFVURBX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 119.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid?

The IUPAC name of 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid (CID 175589262) is 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid is CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=S)SCCC(=O)O)C(C(C)(C)C)C3)n2)c1.

What is the InChIKey of 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid?

The InChIKey is NNIVHTPWFVURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S2/c1-20-28(27-21(2)37-42-22(27)3)35-29(24-10-8-9-23(17-24)18-34-13-12-33-7)36-30(20)38-14-15-39(25(19-38)32(4,5)6)31(43)44-16-11-26(40)41/h8-10,17,25,33-34H,11-16,18-19H2,1-7H3,(H,40,41).

What are the key properties of 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid?

3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid has a molecular weight of 639.89 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid is sourced from PubChem (CID 175589262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).