2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate

C86H98ClF3N24O14 — CID 158335399

IUPAC2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESC.C.C.C.CNC(=O)Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1.COC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1
InChIInChI=1S/C24H19ClF3N7O3.C21H24N6O4.C21H23N5O5.C16H16N6O2.4CH4/c1-29-21(36)12-35-11-14(10-32-35)20-9-22(31-13-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28;1-21(2,3)31-20(29)26-15-6-5-7-16(8-15)30-19-9-17(23-13-24-19)14-10-25-27(11-14)12-18(28)22-4;1-21(2,3)31-20(28)25-15-6-5-7-16(8-15)30-18-9-17(22-13-23-18)14-10-24-26(11-14)12-19(27)29-4;1-18-15(23)9-22-8-11(7-21-22)14-6-16(20-10-19-14)24-13-4-2-3-12(17)5-13;;;;/h2-11,13H,12H2,1H3,(H,29,36)(H2,33,34,37);5-11,13H,12H2,1-4H3,(H,22,28)(H,26,29);5-11,13H,12H2,1-4H3,(H,25,28);2-8,10H,9,17H2,1H3,(H,18,23);4*1H4
InChIKeyGQNCLEWEPVAVCN-UHFFFAOYSA-N
MW1784.33 g/mol
LogP16.08
Rot. Bonds24

About 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate

2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (PubChem CID 158335399) has the molecular formula C86H98ClF3N24O14 and a molecular weight of 1784.33 g/mol. Its IUPAC name is 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
PubChem CID158335399
Molecular FormulaC86H98ClF3N24O14
Molecular Weight1784.33 g/mol
Exact Mass1782.73
IUPAC Name2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESC.C.C.C.CNC(=O)Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1.COC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1
InChIInChI=1S/C24H19ClF3N7O3.C21H24N6O4.C21H23N5O5.C16H16N6O2.4CH4/c1-29-21(36)12-35-11-14(10-32-35)20-9-22(31-13-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28;1-21(2,3)31-20(29)26-15-6-5-7-16(8-15)30-19-9-17(23-13-24-19)14-10-25-27(11-14)12-18(28)22-4;1-21(2,3)31-20(28)25-15-6-5-7-16(8-15)30-18-9-17(22-13-23-18)14-10-24-26(11-14)12-19(27)29-4;1-18-15(23)9-22-8-11(7-21-22)14-6-16(20-10-19-14)24-13-4-2-3-12(17)5-13;;;;/h2-11,13H,12H2,1H3,(H,29,36)(H2,33,34,37);5-11,13H,12H2,1-4H3,(H,22,28)(H,26,29);5-11,13H,12H2,1-4H3,(H,25,28);2-8,10H,9,17H2,1H3,(H,18,23);4*1H4
InChIKeyGQNCLEWEPVAVCN-UHFFFAOYSA-N
XLogP16.08
TPSA468.73 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.33
LogP ≤ 516.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate with MolForge

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
CID 58917031
2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
CID 58917067
Methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
CID 58917162
Methyl 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
CID 58917209
2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
CID 58917273
tert-butyl 2-[6-(4-aminophenoxy)pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 2-(6-chloropyrimidin-4-yl)pyrrole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1H-pyrrol-2-yl)pyrimidin-4-yl]oxyaniline
CID 157100125
tert-butyl N-[4-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]oxyaniline
CID 157180898
4-(2-Chloropyrimidin-4-yl)oxyaniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-dichloropyrimidine;4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
CID 157344788
4-Chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;methane
CID 157439427
tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1-methylpyrazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-3-yl)pyrimidin-4-yl]oxyphenyl]urea;methane;3-[6-(1-methylpyrazol-3-yl)pyrimidin-4-yl]oxyaniline
CID 157700811
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-chloro-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidine;4-[6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
CID 157793990
tert-butyl N-[3-[6-(dimethylaminomethylidenecarbamoyl)pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea;3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyaniline
CID 158103490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (CID 158335399) is 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is C.C.C.C.CNC(=O)Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.CNC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1.COC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)cn1.
What is the InChIKey of 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The InChIKey is GQNCLEWEPVAVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3.C21H24N6O4.C21H23N5O5.C16H16N6O2.4CH4/c1-29-21(36)12-35-11-14(10-32-35)20-9-22(31-13-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28;1-21(2,3)31-20(29)26-15-6-5-7-16(8-15)30-19-9-17(23-13-24-19)14-10-25-27(11-14)12-18(28)22-4;1-21(2,3)31-20(28)25-15-6-5-7-16(8-15)30-18-9-17(22-13-23-18)14-10-24-26(11-14)12-19(27)29-4;1-18-15(23)9-22-8-11(7-21-22)14-6-16(20-10-19-14)24-13-4-2-3-12(17)5-13;;;;/h2-11,13H,12H2,1H3,(H,29,36)(H2,33,34,37);5-11,13H,12H2,1-4H3,(H,22,28)(H,26,29);5-11,13H,12H2,1-4H3,(H,25,28);2-8,10H,9,17H2,1H3,(H,18,23);4*1H4.
What are the key properties of 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate has a molecular weight of 1784.33 g/mol, XLogP of 16.08, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;tert-butyl N-[3-[6-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide;methane;methyl 2-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158335399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).