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

C83H92ClF3N24O14 — CID 158299648

IUPAC2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESC.C.C.C.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccn(CC(N)=O)n3)ncn2)c1.COC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(N)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C23H17ClF3N7O3.C21H23N5O5.C20H22N6O4.C15H14N6O2.4CH4/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35;1-21(2,3)31-20(28)24-14-6-5-7-15(10-14)30-18-11-17(22-13-23-18)16-8-9-26(25-16)12-19(27)29-4;1-20(2,3)30-19(28)24-13-5-4-6-14(9-13)29-18-10-16(22-12-23-18)15-7-8-26(25-15)11-17(21)27;16-10-2-1-3-11(6-10)23-15-7-13(18-9-19-15)12-4-5-21(20-12)8-14(17)22;;;;/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36);5-11,13H,12H2,1-4H3,(H,24,28);4-10,12H,11H2,1-3H3,(H2,21,27)(H,24,28);1-7,9H,8,16H2,(H2,17,22);4*1H4
InChIKeyGMINBDISFJNEJK-UHFFFAOYSA-N
MW1742.25 g/mol
LogP15.30
Rot. Bonds24

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

2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (PubChem CID 158299648) has the molecular formula C83H92ClF3N24O14 and a molecular weight of 1742.25 g/mol. Its IUPAC name is 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
PubChem CID158299648
Molecular FormulaC83H92ClF3N24O14
Molecular Weight1742.25 g/mol
Exact Mass1740.69
IUPAC Name2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESC.C.C.C.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccn(CC(N)=O)n3)ncn2)c1.COC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(N)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C23H17ClF3N7O3.C21H23N5O5.C20H22N6O4.C15H14N6O2.4CH4/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35;1-21(2,3)31-20(28)24-14-6-5-7-15(10-14)30-18-11-17(22-13-23-18)16-8-9-26(25-16)12-19(27)29-4;1-20(2,3)30-19(28)24-13-5-4-6-14(9-13)29-18-10-16(22-12-23-18)15-7-8-26(25-15)11-17(21)27;16-10-2-1-3-11(6-10)23-15-7-13(18-9-19-15)12-4-5-21(20-12)8-14(17)22;;;;/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36);5-11,13H,12H2,1-4H3,(H,24,28);4-10,12H,11H2,1-3H3,(H2,21,27)(H,24,28);1-7,9H,8,16H2,(H2,17,22);4*1H4
InChIKeyGMINBDISFJNEJK-UHFFFAOYSA-N
XLogP15.30
TPSA510.70 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.25
LogP ≤ 515.30
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-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[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
2-[4-[6-[3-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide
CID 58917134
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]acetamide
CID 58917238
2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
CID 58917273
2-[3-[6-[3-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
CID 90868634
2-[4-[6-[3-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
CID 91122676
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (CID 158299648) is 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is C.C.C.C.CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccn(CC(N)=O)n3)ncn2)c1.COC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)OC(C)(C)C)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(N)c3)ncn2)n1.NC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1.
What is the InChIKey of 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The InChIKey is GMINBDISFJNEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O3.C21H23N5O5.C20H22N6O4.C15H14N6O2.4CH4/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35;1-21(2,3)31-20(28)24-14-6-5-7-15(10-14)30-18-11-17(22-13-23-18)16-8-9-26(25-16)12-19(27)29-4;1-20(2,3)30-19(28)24-13-5-4-6-14(9-13)29-18-10-16(22-12-23-18)15-7-8-26(25-15)11-17(21)27;16-10-2-1-3-11(6-10)23-15-7-13(18-9-19-15)12-4-5-21(20-12)8-14(17)22;;;;/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36);5-11,13H,12H2,1-4H3,(H,24,28);4-10,12H,11H2,1-3H3,(H2,21,27)(H,24,28);1-7,9H,8,16H2,(H2,17,22);4*1H4.
What are the key properties of 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate has a molecular weight of 1742.25 g/mol, XLogP of 15.30, 24 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(3-aminophenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide;tert-butyl N-[3-[6-[1-(2-amino-2-oxoethyl)pyrazol-3-yl]pyrimidin-4-yl]oxyphenyl]carbamate;2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide;methane;methyl 2-[3-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 158299648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).