tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane

C49H56Cl2F6N16O6S2 — CID 162048396

IUPACtert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane
SMILESC.C.CC(NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H28ClF3N8O4S.C21H20ClF3N8O2S.2CH4/c1-14(23-32-12-18(43-23)22(40)36-19-9-15(26(28,29)30)16(27)11-31-19)35-21(39)17-10-20(34-13-33-17)37-5-7-38(8-6-37)24(41)42-25(2,3)4;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;;/h9-14H,5-8H2,1-4H3,(H,35,39)(H,31,36,40);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2*1H4
InChIKeyYYFHNPSNEQOTAS-UHFFFAOYSA-N
MW1214.12 g/mol
LogP9.23
Rot. Bonds12

About tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane

tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane (PubChem CID 162048396) has the molecular formula C49H56Cl2F6N16O6S2 and a molecular weight of 1214.12 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane
PubChem CID162048396
Molecular FormulaC49H56Cl2F6N16O6S2
Molecular Weight1214.12 g/mol
Exact Mass1212.33
IUPAC Nametert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane
SMILESC.C.CC(NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C26H28ClF3N8O4S.C21H20ClF3N8O2S.2CH4/c1-14(23-32-12-18(43-23)22(40)36-19-9-15(26(28,29)30)16(27)11-31-19)35-21(39)17-10-20(34-13-33-17)37-5-7-38(8-6-37)24(41)42-25(2,3)4;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;;/h9-14H,5-8H2,1-4H3,(H,35,39)(H,31,36,40);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2*1H4
InChIKeyYYFHNPSNEQOTAS-UHFFFAOYSA-N
XLogP9.23
TPSA267.57 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.12
LogP ≤ 59.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane with MolForge

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Related Compounds

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6-Amino-5-chloro-N-[(1S)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide
CID 25161176
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419716
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide
CID 172419764
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25113670
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152418
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152419
N-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidine-7-carboxamide
CID 25152420
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152613
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(8,9-dimethylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
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N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[9-methyl-8-(morpholin-4-ylmethyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25153035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane?
The IUPAC name of tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane (CID 162048396) is tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane.
What is the SMILES notation for tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane?
The canonical SMILES for tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane is C.C.CC(NC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane?
The InChIKey is YYFHNPSNEQOTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N8O4S.C21H20ClF3N8O2S.2CH4/c1-14(23-32-12-18(43-23)22(40)36-19-9-15(26(28,29)30)16(27)11-31-19)35-21(39)17-10-20(34-13-33-17)37-5-7-38(8-6-37)24(41)42-25(2,3)4;1-11(31-18(34)14-7-17(30-10-29-14)33-4-2-26-3-5-33)20-28-9-15(36-20)19(35)32-16-6-12(21(23,24)25)13(22)8-27-16;;/h9-14H,5-8H2,1-4H3,(H,35,39)(H,31,36,40);6-11,26H,2-5H2,1H3,(H,31,34)(H,27,32,35);2*1H4.
What are the key properties of tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane?
tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane has a molecular weight of 1214.12 g/mol, XLogP of 9.23, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-piperazin-1-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide;methane is sourced from PubChem (CID 162048396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).