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

C20H17Cl2F3N6O3S — CID 89436909

IUPAC2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)s1
InChIInChI=1S/C20H17Cl2F3N6O3S/c1-9(30-18(34)15-14(22)16(26-4-5-32)29-8-28-15)19-27-7-13(35-19)17(33)31-10-2-3-11(12(21)6-10)20(23,24)25/h2-3,6-9,32H,4-5H2,1H3,(H,30,34)(H,31,33)(H,26,28,29)
InChIKeyZBDLVZHXPDIMDJ-UHFFFAOYSA-N
MW549.36 g/mol
LogP4.41
Rot. Bonds8

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

2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 89436909) has the molecular formula C20H17Cl2F3N6O3S and a molecular weight of 549.36 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID89436909
Molecular FormulaC20H17Cl2F3N6O3S
Molecular Weight549.36 g/mol
Exact Mass548.04
IUPAC Name2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)s1
InChIInChI=1S/C20H17Cl2F3N6O3S/c1-9(30-18(34)15-14(22)16(26-4-5-32)29-8-28-15)19-27-7-13(35-19)17(33)31-10-2-3-11(12(21)6-10)20(23,24)25/h2-3,6-9,32H,4-5H2,1H3,(H,30,34)(H,31,33)(H,26,28,29)
InChIKeyZBDLVZHXPDIMDJ-UHFFFAOYSA-N
XLogP4.41
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.36
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 139564845
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153147767
2-[(1R)-1-[[5-chloro-6-(pyridin-1-ium-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboximidate
CID 162565206
N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 147065984
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
CID 76568912
2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 129199302
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146815235
2-[4-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 158317355
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(2,3-diethylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 77453797

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 89436909) is 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)s1.
What is the InChIKey of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZBDLVZHXPDIMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N6O3S/c1-9(30-18(34)15-14(22)16(26-4-5-32)29-8-28-15)19-27-7-13(35-19)17(33)31-10-2-3-11(12(21)6-10)20(23,24)25/h2-3,6-9,32H,4-5H2,1H3,(H,30,34)(H,31,33)(H,26,28,29).
What are the key properties of 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 549.36 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89436909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).