tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline

C84H89ClN34O10S4 — CID 161823060

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)N3N=CC=N3)SC.CCOC(=O)C1=CN=C(N=C1Cl)SC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)O.C1=CC(=CC(=C1)N2N=CC=N2)N
InChIInChI=1S/C24H31N9O3.C16H16N6O2S.C14H13N7OS.C14H12N6O2S.C8H9ClN2O2S.C8H8N4/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-23-14-15-8-11(13(21)22)12(19-14)18-9-3-2-4-10(7-9)20-16-5-6-17-20;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-10-4-5-11-12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);2-8H,1H3,(H,21,22)(H,15,18,19);4H,3H2,1-2H3;1-6H,9H2/t18-,19+;;;;;/m1...../s1
InChIKeyXVMBQBLNVLZALR-FWQWUEARSA-N
MW1898.50 g/mol
LogP—
Rot. Bonds31

About tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline (PubChem CID 161823060) has the molecular formula C84H89ClN34O10S4 and a molecular weight of 1898.50 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline
PubChem CID161823060
Molecular FormulaC84H89ClN34O10S4
Molecular Weight1898.50 g/mol
Exact Mass1896.61
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline
SMILESCCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)N3N=CC=N3)SC.CCOC(=O)C1=CN=C(N=C1Cl)SC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)O.C1=CC(=CC(=C1)N2N=CC=N2)N
InChIInChI=1S/C24H31N9O3.C16H16N6O2S.C14H13N7OS.C14H12N6O2S.C8H9ClN2O2S.C8H8N4/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-23-14-15-8-11(13(21)22)12(19-14)18-9-3-2-4-10(7-9)20-16-5-6-17-20;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-10-4-5-11-12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);2-8H,1H3,(H,21,22)(H,15,18,19);4H,3H2,1-2H3;1-6H,9H2/t18-,19+;;;;;/m1...../s1
InChIKeyXVMBQBLNVLZALR-FWQWUEARSA-N
XLogP—
TPSA684.00 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms133
Complexity2340

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline (CID 161823060) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline is CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)N3N=CC=N3)SC.CCOC(=O)C1=CN=C(N=C1Cl)SC.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)N.CSC1=NC=C(C(=N1)NC2=CC(=CC=C2)N3N=CC=N3)C(=O)O.C1=CC(=CC(=C1)N2N=CC=N2)N.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline?
The InChIKey is XVMBQBLNVLZALR-FWQWUEARSA-N. The full InChI is InChI=1S/C24H31N9O3.C16H16N6O2S.C14H13N7OS.C14H12N6O2S.C8H9ClN2O2S.C8H8N4/c1-24(2,3)36-23(35)31-19-10-5-4-9-18(19)30-22-26-14-17(20(25)34)21(32-22)29-15-7-6-8-16(13-15)33-27-11-12-28-33;1-3-24-15(23)13-10-17-16(25-2)21-14(13)20-11-5-4-6-12(9-11)22-18-7-8-19-22;1-23-14-16-8-11(12(15)22)13(20-14)19-9-3-2-4-10(7-9)21-17-5-6-18-21;1-23-14-15-8-11(13(21)22)12(19-14)18-9-3-2-4-10(7-9)20-16-5-6-17-20;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-3-8(6-7)12-10-4-5-11-12/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);4-10H,3H2,1-2H3,(H,17,20,21);2-8H,1H3,(H2,15,22)(H,16,19,20);2-8H,1H3,(H,21,22)(H,15,18,19);4H,3H2,1-2H3;1-6H,9H2/t18-,19+;;;;;/m1...../s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline has a molecular weight of 1898.50 g/mol, XLogP of not available, 31 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxylic acid;3-(triazol-2-yl)aniline is sourced from PubChem (CID 161823060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).