tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C55H62Cl2F6N14O6S2 — CID 157115121

IUPACtert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(CCCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C30H35ClF3N7O4S.C25H27ClF3N7O2S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4;1-15(9-20(37)19-10-16(33-14-34-19)3-2-6-36-7-4-30-5-8-36)24-32-13-21(39-24)23(38)35-22-11-17(25(27,28)29)18(26)12-31-22/h13-18H,5-12H2,1-4H3,(H,35,39,43);10-15,30H,2-9H2,1H3,(H,31,35,38)
InChIKeyAHHRFERFTQJWBJ-UHFFFAOYSA-N
MW1264.22 g/mol
LogP10.58
Rot. Bonds20

About tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 157115121) has the molecular formula C55H62Cl2F6N14O6S2 and a molecular weight of 1264.22 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID157115121
Molecular FormulaC55H62Cl2F6N14O6S2
Molecular Weight1264.22 g/mol
Exact Mass1262.37
IUPAC Nametert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(CCCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C30H35ClF3N7O4S.C25H27ClF3N7O2S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4;1-15(9-20(37)19-10-16(33-14-34-19)3-2-6-36-7-4-30-5-8-36)24-32-13-21(39-24)23(38)35-22-11-17(25(27,28)29)18(26)12-31-22/h13-18H,5-12H2,1-4H3,(H,35,39,43);10-15,30H,2-9H2,1H3,(H,31,35,38)
InChIKeyAHHRFERFTQJWBJ-UHFFFAOYSA-N
XLogP10.58
TPSA243.51 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.22
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

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
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25153033
2-[1-[[5-chloro-6-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159472
2-[1-[[5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159601
2-[1-[[5-chloro-6-(pyridin-2-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159602
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(2-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159865
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-(2-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159992
2-[1-[[6-(6-chloropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159993
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(6-morpholin-4-ylpyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25159995
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(2-fluoropyridin-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160133
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(6-fluoropyridin-3-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160135
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(2,6-difluoropyridin-4-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 157115121) is tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(CCCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is AHHRFERFTQJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O4S.C25H27ClF3N7O2S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4;1-15(9-20(37)19-10-16(33-14-34-19)3-2-6-36-7-4-30-5-8-36)24-32-13-21(39-24)23(38)35-22-11-17(25(27,28)29)18(26)12-31-22/h13-18H,5-12H2,1-4H3,(H,35,39,43);10-15,30H,2-9H2,1H3,(H,31,35,38).
What are the key properties of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 1264.22 g/mol, XLogP of 10.58, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157115121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).