acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride

C150H191Cl2N61O15S4 — CID 158050814

About acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride

acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride (PubChem CID 158050814) has the molecular formula C150H191Cl2N61O15S4 and a molecular weight of 3287.76 g/mol. Its IUPAC name is acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride.

Molecular Properties

• Compound Name: acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride
• PubChem CID: 158050814
• Molecular Formula: C150H191Cl2N61O15S4
• Molecular Weight: 3287.76 g/mol
• Exact Mass: 3284.43
• IUPAC Name: acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride
• SMILES: C.C.C.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CSc1ncc(C(=O)O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1
• InChI: InChI=1S/C24H31N9O3.3C19H23N9O.C16H16N6O2S.C14H13N7OS.C14H12N6O2S.C8H9ClN2O2S.C8H8N4.C2H4O2.7CH4.ClH/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;3*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;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;1-2(3)4;;;;;;;;/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);3*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);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;1H3,(H,3,4);7*1H4;1H/t18-,19+;3*15-,16+;;;;;;;;;;;;;;/m1000............../s1
• InChIKey: IPZXMGBTEDCALO-SBOUTJDZSA-N
• XLogP: 22.28
• TPSA: 1069.31 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 72
• Rotatable Bonds: 45
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3287.76
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	72

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 acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride?

The IUPAC name of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride (CID 158050814) is acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride.

What is the SMILES notation for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride?

The canonical SMILES for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride is C.C.C.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1cccc(-n2nccn2)c1.CSc1ncc(C(=O)O)c(Nc2cccc(-n3nccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.Nc1cccc(-n2nccn2)c1.

What is the InChIKey of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride?

The InChIKey is IPZXMGBTEDCALO-SBOUTJDZSA-N. The full InChI is InChI=1S/C24H31N9O3.3C19H23N9O.C16H16N6O2S.C14H13N7OS.C14H12N6O2S.C8H9ClN2O2S.C8H8N4.C2H4O2.7CH4.ClH/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;3*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;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;1-2(3)4;;;;;;;;/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,25,34)(H,31,35)(H2,26,29,30,32);3*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);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;1H3,(H,3,4);7*1H4;1H/t18-,19+;3*15-,16+;;;;;;;;;;;;;;/m1000............../s1.

What are the key properties of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride?

acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride has a molecular weight of 3287.76 g/mol, XLogP of 22.28, 45 rotatable bonds, 23 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);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;methane;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;hydrochloride is sourced from PubChem (CID 158050814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).