tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

C90H108ClF7N26O13 — CID 167542678

IUPACtert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1.Nc1ccc([N+](=O)[O-])c(F)c1.O=C(O)C(F)(F)F.[H][H]
InChIInChI=1S/C27H34FN7O3.C17H17FN6O2.C17H19FN6.C11H13ClN4.C10H17NO4.C6H5FN2O2.C2HF3O2.H2/c1-16(2)35-15-18(14-30-35)23-17(3)13-29-25(33-23)31-19-9-10-21(20(28)12-19)32-24(36)22-8-7-11-34(22)26(37)38-27(4,5)6;1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13;1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;7-5-3-4(8)1-2-6(5)9(10)11;3-2(4,5)1(6)7;/h9-10,12-16,22H,7-8,11H2,1-6H3,(H,32,36)(H,29,31,33);4-10H,1-3H3,(H,19,21,22);4-10H,19H2,1-3H3,(H,20,22,23);4-7H,1-3H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,8H2;(H,6,7);1H/t22-;;;;7-;;;/m1...1.../s1
InChIKeyIMFHSXWEJFZQMI-VZJHHVHMSA-N
MW1930.46 g/mol
LogP19.71
Rot. Bonds19

About tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 167542678) has the molecular formula C90H108ClF7N26O13 and a molecular weight of 1930.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
PubChem CID167542678
Molecular FormulaC90H108ClF7N26O13
Molecular Weight1930.46 g/mol
Exact Mass1928.82
IUPAC Nametert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1.Nc1ccc([N+](=O)[O-])c(F)c1.O=C(O)C(F)(F)F.[H][H]
InChIInChI=1S/C27H34FN7O3.C17H17FN6O2.C17H19FN6.C11H13ClN4.C10H17NO4.C6H5FN2O2.C2HF3O2.H2/c1-16(2)35-15-18(14-30-35)23-17(3)13-29-25(33-23)31-19-9-10-21(20(28)12-19)32-24(36)22-8-7-11-34(22)26(37)38-27(4,5)6;1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13;1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;7-5-3-4(8)1-2-6(5)9(10)11;3-2(4,5)1(6)7;/h9-10,12-16,22H,7-8,11H2,1-6H3,(H,32,36)(H,29,31,33);4-10H,1-3H3,(H,19,21,22);4-10H,19H2,1-3H3,(H,20,22,23);4-7H,1-3H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,8H2;(H,6,7);1H/t22-;;;;7-;;;/m1...1.../s1
InChIKeyIMFHSXWEJFZQMI-VZJHHVHMSA-N
XLogP19.71
TPSA511.59 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.46
LogP ≤ 519.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid 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

tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid
CID 167602784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 167542678) is tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.Cc1cnc(Cl)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(NC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc([N+](=O)[O-])c(F)c2)nc1-c1cnn(C(C)C)c1.Nc1ccc([N+](=O)[O-])c(F)c1.O=C(O)C(F)(F)F.[H][H].
What is the InChIKey of tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?
The InChIKey is IMFHSXWEJFZQMI-VZJHHVHMSA-N. The full InChI is InChI=1S/C27H34FN7O3.C17H17FN6O2.C17H19FN6.C11H13ClN4.C10H17NO4.C6H5FN2O2.C2HF3O2.H2/c1-16(2)35-15-18(14-30-35)23-17(3)13-29-25(33-23)31-19-9-10-21(20(28)12-19)32-24(36)22-8-7-11-34(22)26(37)38-27(4,5)6;1-10(2)23-9-12(8-20-23)16-11(3)7-19-17(22-16)21-13-4-5-15(24(25)26)14(18)6-13;1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13;1-7(2)16-6-9(5-14-16)10-8(3)4-13-11(12)15-10;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;7-5-3-4(8)1-2-6(5)9(10)11;3-2(4,5)1(6)7;/h9-10,12-16,22H,7-8,11H2,1-6H3,(H,32,36)(H,29,31,33);4-10H,1-3H3,(H,19,21,22);4-10H,19H2,1-3H3,(H,20,22,23);4-7H,1-3H3;7H,4-6H2,1-3H3,(H,12,13);1-3H,8H2;(H,6,7);1H/t22-;;;;7-;;;/m1...1.../s1.
What are the key properties of tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?
tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 1930.46 g/mol, XLogP of 19.71, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine;3-fluoro-4-nitroaniline;N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167542678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).