tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide

C79H107N31O10S3 — CID 158626156

About tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide (PubChem CID 158626156) has the molecular formula C79H107N31O10S3 and a molecular weight of 1747.13 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 158626156
• Molecular Formula: C79H107N31O10S3
• Molecular Weight: 1747.13 g/mol
• Exact Mass: 1745.80
• IUPAC Name: tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide
• SMILES: C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1nnc(SC)nc1NC.CCOC(=O)c1nnc(SC)nc1Nc1cccc2c1cnn2C.CSc1nnc(C(N)=O)c(Nc2cccc3c2cnn3C)n1.Cn1ncc2c(N)cccc21.Cn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nnc3C(N)=O)cccc21
• InChI: InChI=1S/C23H31N9O3.C15H16N6O2S.C13H13N7OS.C11H22N2O2.C8H12N4O2S.C8H9N3.CH4/c1-23(2,3)35-22(34)28-16-9-6-5-8-15(16)27-21-29-20(18(19(24)33)30-31-21)26-14-10-7-11-17-13(14)12-25-32(17)4;1-4-23-14(22)12-13(18-15(24-3)20-19-12)17-10-6-5-7-11-9(10)8-16-21(11)2;1-20-9-5-3-4-8(7(9)6-15-20)16-12-10(11(14)21)18-19-13(17-12)22-2;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-4-14-7(13)5-6(9-2)10-8(15-3)12-11-5;1-11-8-4-2-3-7(9)6(8)5-10-11;/h7,10-12,15-16H,5-6,8-9H2,1-4H3,(H2,24,33)(H,28,34)(H2,26,27,29,31);5-8H,4H2,1-3H3,(H,17,18,20);3-6H,1-2H3,(H2,14,21)(H,16,17,19);8-9H,4-7,12H2,1-3H3,(H,13,14);4H2,1-3H3,(H,9,10,12);2-5H,9H2,1H3;1H4/t15-,16+;;;8-,9+;;;/m1..1.../s1
• InChIKey: HYPPVPVXKXYXHE-YAAVTGASSA-N
• XLogP: 10.96
• TPSA: 553.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.13
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide?

The IUPAC name of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide (CID 158626156) is tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide is C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1nnc(SC)nc1NC.CCOC(=O)c1nnc(SC)nc1Nc1cccc2c1cnn2C.CSc1nnc(C(N)=O)c(Nc2cccc3c2cnn3C)n1.Cn1ncc2c(N)cccc21.Cn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nnc3C(N)=O)cccc21.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide?

The InChIKey is HYPPVPVXKXYXHE-YAAVTGASSA-N. The full InChI is InChI=1S/C23H31N9O3.C15H16N6O2S.C13H13N7OS.C11H22N2O2.C8H12N4O2S.C8H9N3.CH4/c1-23(2,3)35-22(34)28-16-9-6-5-8-15(16)27-21-29-20(18(19(24)33)30-31-21)26-14-10-7-11-17-13(14)12-25-32(17)4;1-4-23-14(22)12-13(18-15(24-3)20-19-12)17-10-6-5-7-11-9(10)8-16-21(11)2;1-20-9-5-3-4-8(7(9)6-15-20)16-12-10(11(14)21)18-19-13(17-12)22-2;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-4-14-7(13)5-6(9-2)10-8(15-3)12-11-5;1-11-8-4-2-3-7(9)6(8)5-10-11;/h7,10-12,15-16H,5-6,8-9H2,1-4H3,(H2,24,33)(H,28,34)(H2,26,27,29,31);5-8H,4H2,1-3H3,(H,17,18,20);3-6H,1-2H3,(H2,14,21)(H,16,17,19);8-9H,4-7,12H2,1-3H3,(H,13,14);4H2,1-3H3,(H,9,10,12);2-5H,9H2,1H3;1H4/t15-,16+;;;8-,9+;;;/m1..1.../s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide?

tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide has a molecular weight of 1747.13 g/mol, XLogP of 10.96, 20 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[6-carbamoyl-5-[(1-methylindazol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl]carbamate;ethyl 5-(methylamino)-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;ethyl 5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxylate;methane;1-methylindazol-4-amine;5-[(1-methylindazol-4-yl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 158626156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).