2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole

C75H75BrClF6N33O5S2 — CID 157374967

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole (PubChem CID 157374967) has the molecular formula C75H75BrClF6N33O5S2 and a molecular weight of 1812.13 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole
• PubChem CID: 157374967
• Molecular Formula: C75H75BrClF6N33O5S2
• Molecular Weight: 1812.13 g/mol
• Exact Mass: 1809.48
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole
• SMILES: CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(F)c(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2ccnn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(Br)c1.c1cn[nH]n1
• InChI: InChI=1S/C19H22FN9O.C16H15FN6O2S.C8H9ClN2O2S.3C8H7FN4.C6H5BrFN.C2H3N3/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;1-3-25-15(24)11-9-18-16(26-2)22-14(11)21-10-4-5-12(17)13(8-10)23-19-6-7-20-23;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-6(10)5-8(7)13-4-3-11-12-13;2*9-7-2-1-6(10)5-8(7)13-11-3-4-12-13;7-5-3-4(9)1-2-6(5)8;1-2-4-5-3-1/h5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28);4-9H,3H2,1-2H3,(H,18,21,22);4H,3H2,1-2H3;3*1-5H,10H2;1-3H,9H2;1-2H,(H,3,4,5)/t14-,15+;;;;;;;/m0......./s1
• InChIKey: BKFHWNMXEAOYMX-OAQICDIYSA-N
• XLogP: 11.53
• TPSA: 534.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.13
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole (CID 157374967) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole is CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(F)c(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2ccnn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(-n2nccn2)c1.Nc1ccc(F)c(Br)c1.c1cn[nH]n1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole?

The InChIKey is BKFHWNMXEAOYMX-OAQICDIYSA-N. The full InChI is InChI=1S/C19H22FN9O.C16H15FN6O2S.C8H9ClN2O2S.3C8H7FN4.C6H5BrFN.C2H3N3/c20-13-6-5-11(9-16(13)29-24-7-8-25-29)26-18-12(17(22)30)10-23-19(28-18)27-15-4-2-1-3-14(15)21;1-3-25-15(24)11-9-18-16(26-2)22-14(11)21-10-4-5-12(17)13(8-10)23-19-6-7-20-23;1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;9-7-2-1-6(10)5-8(7)13-4-3-11-12-13;2*9-7-2-1-6(10)5-8(7)13-11-3-4-12-13;7-5-3-4(9)1-2-6(5)8;1-2-4-5-3-1/h5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28);4-9H,3H2,1-2H3,(H,18,21,22);4H,3H2,1-2H3;3*1-5H,10H2;1-3H,9H2;1-2H,(H,3,4,5)/t14-,15+;;;;;;;/m0......./s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole has a molecular weight of 1812.13 g/mol, XLogP of 11.53, 18 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;3-bromo-4-fluoroaniline;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[4-fluoro-3-(triazol-2-yl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate;4-fluoro-3-(triazol-1-yl)aniline;bis(4-fluoro-3-(triazol-2-yl)aniline);2H-triazole is sourced from PubChem (CID 157374967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).