2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

C35H39F3N10O2S — CID 11714649

IUPAC2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCCNc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)s2)nc(C)n1
InChIInChI=1S/C35H39F3N10O2S/c1-6-47(7-2)12-8-11-39-30-17-31(43-23(5)42-30)46-34-40-18-29(51-34)33(50)45-28-16-26(10-9-21(28)3)44-32(49)24-13-25(35(36,37)38)15-27(14-24)48-19-22(4)41-20-48/h9-10,13-20H,6-8,11-12H2,1-5H3,(H,44,49)(H,45,50)(H2,39,40,42,43,46)
InChIKeyGRBGCBDOGLUBLW-UHFFFAOYSA-N
MW720.83 g/mol
LogP7.45
Rot. Bonds14

About 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide

2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 11714649) has the molecular formula C35H39F3N10O2S and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID11714649
Molecular FormulaC35H39F3N10O2S
Molecular Weight720.83 g/mol
Exact Mass720.29
IUPAC Name2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCCNc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)s2)nc(C)n1
InChIInChI=1S/C35H39F3N10O2S/c1-6-47(7-2)12-8-11-39-30-17-31(43-23(5)42-30)46-34-40-18-29(51-34)33(50)45-28-16-26(10-9-21(28)3)44-32(49)24-13-25(35(36,37)38)15-27(14-24)48-19-22(4)41-20-48/h9-10,13-20H,6-8,11-12H2,1-5H3,(H,44,49)(H,45,50)(H2,39,40,42,43,46)
InChIKeyGRBGCBDOGLUBLW-UHFFFAOYSA-N
XLogP7.45
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide (CID 11714649) is 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is CCN(CC)CCCNc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)s2)nc(C)n1.
What is the InChIKey of 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GRBGCBDOGLUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N10O2S/c1-6-47(7-2)12-8-11-39-30-17-31(43-23(5)42-30)46-34-40-18-29(51-34)33(50)45-28-16-26(10-9-21(28)3)44-32(49)24-13-25(35(36,37)38)15-27(14-24)48-19-22(4)41-20-48/h9-10,13-20H,6-8,11-12H2,1-5H3,(H,44,49)(H,45,50)(H2,39,40,42,43,46).
What are the key properties of 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide?
2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 720.83 g/mol, XLogP of 7.45, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(diethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11714649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).