tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride

C52H51Cl5F6N16O5 — CID 158074746

IUPACtert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride
SMILESCO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cl
InChIInChI=1S/C28H27Cl2F3N8O3.C23H19Cl2F3N8O.CH4O.ClH/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(26,27)28)9-18(11)32-21-29-10-17(25)20(34-21)33-19-7-12(2)35-36-19;1-2;/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);3-10H,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H
InChIKeyTZQPBIHANFZQHL-UHFFFAOYSA-N
MW1271.34 g/mol
LogP15.91
Rot. Bonds12

About tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride

tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride (PubChem CID 158074746) has the molecular formula C52H51Cl5F6N16O5 and a molecular weight of 1271.34 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride
PubChem CID158074746
Molecular FormulaC52H51Cl5F6N16O5
Molecular Weight1271.34 g/mol
Exact Mass1268.26
IUPAC Nametert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride
SMILESCO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cl
InChIInChI=1S/C28H27Cl2F3N8O3.C23H19Cl2F3N8O.CH4O.ClH/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(26,27)28)9-18(11)32-21-29-10-17(25)20(34-21)33-19-7-12(2)35-36-19;1-2;/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);3-10H,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H
InChIKeyTZQPBIHANFZQHL-UHFFFAOYSA-N
XLogP15.91
TPSA277.04 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.34
LogP ≤ 515.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
CID 71530369
1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71536952
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
CID 71536953
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 71537243
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]urea
CID 71537244
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71537526
tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71537817
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 71537818
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71537820
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 71538090
1-[3-[[5-chloro-4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 89434624
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 117788433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride?
The IUPAC name of tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride (CID 158074746) is tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride.
What is the SMILES notation for tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride?
The canonical SMILES for tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride is CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2Cl)n[nH]1.Cl.
What is the InChIKey of tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride?
The InChIKey is TZQPBIHANFZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N8O3.C23H19Cl2F3N8O.CH4O.ClH/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-3-4-14(31-22(37)30-13-5-6-16(24)15(8-13)23(26,27)28)9-18(11)32-21-29-10-17(25)20(34-21)33-19-7-12(2)35-36-19;1-2;/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);3-10H,1-2H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H.
What are the key properties of tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride?
tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride has a molecular weight of 1271.34 g/mol, XLogP of 15.91, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-[3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;methanol;hydrochloride is sourced from PubChem (CID 158074746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).