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

C31H28F3N9O2S — CID 11599920

IUPAC2-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5cc(NC6CC6)nc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H28F3N9O2S/c1-16-4-5-22(40-28(44)19-8-20(31(32,33)34)10-23(9-19)43-14-17(2)36-15-43)11-24(16)41-29(45)25-13-35-30(46-25)42-27-12-26(37-18(3)38-27)39-21-6-7-21/h4-5,8-15,21H,6-7H2,1-3H3,(H,40,44)(H,41,45)(H2,35,37,38,39,42)
InChIKeyRESXXCCQMPHCCS-UHFFFAOYSA-N
MW647.69 g/mol
LogP6.89
Rot. Bonds9

About 2-[[6-(cyclopropylamino)-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-(cyclopropylamino)-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 11599920) has the molecular formula C31H28F3N9O2S and a molecular weight of 647.69 g/mol. Its IUPAC name is 2-[[6-(cyclopropylamino)-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-(cyclopropylamino)-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 CID11599920
Molecular FormulaC31H28F3N9O2S
Molecular Weight647.69 g/mol
Exact Mass647.20
IUPAC Name2-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5cc(NC6CC6)nc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H28F3N9O2S/c1-16-4-5-22(40-28(44)19-8-20(31(32,33)34)10-23(9-19)43-14-17(2)36-15-43)11-24(16)41-29(45)25-13-35-30(46-25)42-27-12-26(37-18(3)38-27)39-21-6-7-21/h4-5,8-15,21H,6-7H2,1-3H3,(H,40,44)(H,41,45)(H2,35,37,38,39,42)
InChIKeyRESXXCCQMPHCCS-UHFFFAOYSA-N
XLogP6.89
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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 11599920) is 2-[[6-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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 Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5cc(NC6CC6)nc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[[6-(cyclopropylamino)-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 RESXXCCQMPHCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N9O2S/c1-16-4-5-22(40-28(44)19-8-20(31(32,33)34)10-23(9-19)43-14-17(2)36-15-43)11-24(16)41-29(45)25-13-35-30(46-25)42-27-12-26(37-18(3)38-27)39-21-6-7-21/h4-5,8-15,21H,6-7H2,1-3H3,(H,40,44)(H,41,45)(H2,35,37,38,39,42).
What are the key properties of 2-[[6-(cyclopropylamino)-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-(cyclopropylamino)-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 647.69 g/mol, XLogP of 6.89, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylamino)-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 11599920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).