tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride

C54H57Cl3F6N16O5 — CID 160746270

IUPACtert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride
SMILESCO.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cl
InChIInChI=1S/C29H30ClF3N8O3.C24H22ClF3N8O.CH4O.ClH/c1-15-7-8-19(36-26(42)35-18-9-10-21(30)20(12-18)29(31,32)33)13-22(15)37-25-34-14-16(2)24(39-25)38-23-11-17(3)41(40-23)27(43)44-28(4,5)6;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-2;/h7-14H,1-6H3,(H2,35,36,42)(H2,34,37,38,39,40);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H
InChIKeyDCSVTRIIXAGNMG-UHFFFAOYSA-N
MW1230.50 g/mol
LogP15.14
Rot. Bonds12

About tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride

tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride (PubChem CID 160746270) has the molecular formula C54H57Cl3F6N16O5 and a molecular weight of 1230.50 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride
PubChem CID160746270
Molecular FormulaC54H57Cl3F6N16O5
Molecular Weight1230.50 g/mol
Exact Mass1228.37
IUPAC Nametert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride
SMILESCO.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cl
InChIInChI=1S/C29H30ClF3N8O3.C24H22ClF3N8O.CH4O.ClH/c1-15-7-8-19(36-26(42)35-18-9-10-21(30)20(12-18)29(31,32)33)13-22(15)37-25-34-14-16(2)24(39-25)38-23-11-17(3)41(40-23)27(43)44-28(4,5)6;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-2;/h7-14H,1-6H3,(H2,35,36,42)(H2,34,37,38,39,40);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H
InChIKeyDCSVTRIIXAGNMG-UHFFFAOYSA-N
XLogP15.14
TPSA274.97 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.50
LogP ≤ 515.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride with MolForge

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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
1-[3-[[5-amino-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71537245
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 71537523
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[5-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]urea
CID 71537525
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride?
The IUPAC name of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride (CID 160746270) is tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride.
What is the SMILES notation for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride?
The canonical SMILES for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride is CO.Cc1cc(Nc2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2C)n[nH]1.Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cl.
What is the InChIKey of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride?
The InChIKey is DCSVTRIIXAGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O3.C24H22ClF3N8O.CH4O.ClH/c1-15-7-8-19(36-26(42)35-18-9-10-21(30)20(12-18)29(31,32)33)13-22(15)37-25-34-14-16(2)24(39-25)38-23-11-17(3)41(40-23)27(43)44-28(4,5)6;1-12-4-5-16(31-23(37)30-15-6-7-18(25)17(9-15)24(26,27)28)10-19(12)32-22-29-11-13(2)21(34-22)33-20-8-14(3)35-36-20;1-2;/h7-14H,1-6H3,(H2,35,36,42)(H2,34,37,38,39,40);4-11H,1-3H3,(H2,30,31,37)(H3,29,32,33,34,35,36);2H,1H3;1H.
What are the key properties of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride?
tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride has a molecular weight of 1230.50 g/mol, XLogP of 15.14, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate;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;methanol;hydrochloride is sourced from PubChem (CID 160746270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).