2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate

C29H33F3N8O2S2 — CID 138454791

IUPAC2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H33F3N8O2S2/c1-33-25(41)21-6-4-5-7-23(21)36-24-22(29(30,31)32)18-34-27(37-24)35-20-10-8-19(9-11-20)26(42)39-12-14-40(15-13-39)28(43)44-17-16-38(2)3/h4-11,18H,12-17H2,1-3H3,(H,33,41)(H2,34,35,36,37)
InChIKeyUXDPRPCEEZGHNQ-UHFFFAOYSA-N
MW646.77 g/mol
LogP4.68
Rot. Bonds9

About 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate

2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate (PubChem CID 138454791) has the molecular formula C29H33F3N8O2S2 and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
PubChem CID138454791
Molecular FormulaC29H33F3N8O2S2
Molecular Weight646.77 g/mol
Exact Mass646.21
IUPAC Name2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H33F3N8O2S2/c1-33-25(41)21-6-4-5-7-23(21)36-24-22(29(30,31)32)18-34-27(37-24)35-20-10-8-19(9-11-20)26(42)39-12-14-40(15-13-39)28(43)44-17-16-38(2)3/h4-11,18H,12-17H2,1-3H3,(H,33,41)(H2,34,35,36,37)
InChIKeyUXDPRPCEEZGHNQ-UHFFFAOYSA-N
XLogP4.68
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.77
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate (CID 138454791) is 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate?
The InChIKey is UXDPRPCEEZGHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2S2/c1-33-25(41)21-6-4-5-7-23(21)36-24-22(29(30,31)32)18-34-27(37-24)35-20-10-8-19(9-11-20)26(42)39-12-14-40(15-13-39)28(43)44-17-16-38(2)3/h4-11,18H,12-17H2,1-3H3,(H,33,41)(H2,34,35,36,37).
What are the key properties of 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate?
2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate has a molecular weight of 646.77 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate is sourced from PubChem (CID 138454791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).