2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C21H21Cl2F3N8O2S — CID 25159473

IUPAC2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H21Cl2F3N8O2S/c1-10(32-19(36)16-15(23)17(31-9-30-16)27-4-5-34(2)3)20-29-8-13(37-20)18(35)33-14-6-11(21(24,25)26)12(22)7-28-14/h6-10H,4-5H2,1-3H3,(H,32,36)(H,27,30,31)(H,28,33,35)
InChIKeyKAKDFRSJWWXZFA-UHFFFAOYSA-N
MW577.42 g/mol
LogP4.37
Rot. Bonds9

About 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159473) has the molecular formula C21H21Cl2F3N8O2S and a molecular weight of 577.42 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID25159473
Molecular FormulaC21H21Cl2F3N8O2S
Molecular Weight577.42 g/mol
Exact Mass576.08
IUPAC Name2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H21Cl2F3N8O2S/c1-10(32-19(36)16-15(23)17(31-9-30-16)27-4-5-34(2)3)20-29-8-13(37-20)18(35)33-14-6-11(21(24,25)26)12(22)7-28-14/h6-10H,4-5H2,1-3H3,(H,32,36)(H,27,30,31)(H,28,33,35)
InChIKeyKAKDFRSJWWXZFA-UHFFFAOYSA-N
XLogP4.37
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.42
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159473) is 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(NCCN(C)C)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KAKDFRSJWWXZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N8O2S/c1-10(32-19(36)16-15(23)17(31-9-30-16)27-4-5-34(2)3)20-29-8-13(37-20)18(35)33-14-6-11(21(24,25)26)12(22)7-28-14/h6-10H,4-5H2,1-3H3,(H,32,36)(H,27,30,31)(H,28,33,35).
What are the key properties of 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 577.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).