tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C56H73ClN12O8 — CID 159282341

IUPACtert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(N)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N6O4.C17H20ClN3O2.C11H17N3O2/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-16-11(15)8-2-4-10(5-3-8)14-7-9(12)6-13-14/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33);5-9H,10H2,1-4H3,(H,20,22);6-8,10H,2-5,12H2,1H3
InChIKeyKZBQDJPBXXCGCY-UHFFFAOYSA-N
MW1077.73 g/mol
LogP10.82
Rot. Bonds12

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 159282341) has the molecular formula C56H73ClN12O8 and a molecular weight of 1077.73 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID159282341
Molecular FormulaC56H73ClN12O8
Molecular Weight1077.73 g/mol
Exact Mass1076.54
IUPAC Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(N)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N6O4.C17H20ClN3O2.C11H17N3O2/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-16-11(15)8-2-4-10(5-3-8)14-7-9(12)6-13-14/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33);5-9H,10H2,1-4H3,(H,20,22);6-8,10H,2-5,12H2,1H3
InChIKeyKZBQDJPBXXCGCY-UHFFFAOYSA-N
XLogP10.82
TPSA254.51 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.73
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]cyclohexane-1-carboxylate;methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
CID 118324653
Methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 118139494
Methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 118139737
4-[4-[[4-[4-[[(1-Tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118139847
Methyl 4-(4-((4-(4-(aminomethyl)-3-methylphenyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)cyclohexane-1-carboxylate
CID 122646762
Methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 134421025
4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;methane
CID 157434571
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 157504737
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;1,3-dimethylpyrazol-4-amine;1,5-dimethylpyrazol-4-amine
CID 157596137
Bis(4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(1-tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 157646894
4-[4-[[4-[4-[3-(1-Tert-butylpyrazol-4-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 157646895
4-[4-(aminomethyl)-3-methylphenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate
CID 157874522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 159282341) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(N)cn2)CC1.COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KZBQDJPBXXCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4.C17H20ClN3O2.C11H17N3O2/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-16-11(15)8-2-4-10(5-3-8)14-7-9(12)6-13-14/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33);5-9H,10H2,1-4H3,(H,20,22);6-8,10H,2-5,12H2,1H3.
What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 1077.73 g/mol, XLogP of 10.82, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;methyl 4-(4-aminopyrazol-1-yl)cyclohexane-1-carboxylate;methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159282341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).