N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C29H31F3N8O2S2 — CID 25059171

About N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 25059171) has the molecular formula C29H31F3N8O2S2 and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 25059171
• Molecular Formula: C29H31F3N8O2S2
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)CC1
• InChI: InChI=1S/C29H31F3N8O2S2/c1-37-10-16-40(17-11-37)44(41,42)23-8-6-22(7-9-23)36-28(43)39-14-12-38(13-15-39)27-25-24(18-33-26(25)34-19-35-27)20-2-4-21(5-3-20)29(30,31)32/h2-9,18-19H,10-17H2,1H3,(H,36,43)(H,33,34,35)
• InChIKey: NIELXAUJEVVUAF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 25059171) is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)CC1.

What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is NIELXAUJEVVUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2S2/c1-37-10-16-40(17-11-37)44(41,42)23-8-6-22(7-9-23)36-28(43)39-14-12-38(13-15-39)27-25-24(18-33-26(25)34-19-35-27)20-2-4-21(5-3-20)29(30,31)32/h2-9,18-19H,10-17H2,1H3,(H,36,43)(H,33,34,35).

What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 644.75 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).