2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C79H94FN37O5 — CID 162110652

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 162110652) has the molecular formula C79H94FN37O5 and a molecular weight of 1660.87 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 162110652
• Molecular Formula: C79H94FN37O5
• Molecular Weight: 1660.87 g/mol
• Exact Mass: 1659.82
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1.Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.[C-]#[N+]c1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1
• InChI: InChI=1S/C20H22N10O.C20H25N9O2.C20H25N9O.C19H22FN9O/c1-23-16-7-6-12(10-17(16)30-25-8-9-26-30)27-19-13(18(22)31)11-24-20(29-19)28-15-5-3-2-4-14(15)21;1-31-17-7-6-12(10-16(17)29-24-8-9-25-29)26-19-13(18(22)30)11-23-20(28-19)27-15-5-3-2-4-14(15)21;1-12-6-7-13(10-17(12)29-24-8-9-25-29)26-19-14(18(22)30)11-23-20(28-19)27-16-5-3-2-4-15(16)21;20-13-6-5-11(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/h6-11,14-15H,2-5,21H2,(H2,22,31)(H2,24,27,28,29);6-11,14-15H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28);6-11,15-16H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28);5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t2*14-,15+;15-,16+;14-,15+/m0000/s1
• InChIKey: ZGCKQAPHIBSBAB-ZMSMWRRUSA-N
• XLogP: 7.33
• TPSA: 612.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.87
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 162110652) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1.Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(F)c(-n2nccn2)c1.[C-]#[N+]c1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1-n1nccn1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is ZGCKQAPHIBSBAB-ZMSMWRRUSA-N. The full InChI is InChI=1S/C20H22N10O.C20H25N9O2.C20H25N9O.C19H22FN9O/c1-23-16-7-6-12(10-17(16)30-25-8-9-26-30)27-19-13(18(22)31)11-24-20(29-19)28-15-5-3-2-4-14(15)21;1-31-17-7-6-12(10-16(17)29-24-8-9-25-29)26-19-13(18(22)30)11-23-20(28-19)27-15-5-3-2-4-14(15)21;1-12-6-7-13(10-17(12)29-24-8-9-25-29)26-19-14(18(22)30)11-23-20(28-19)27-16-5-3-2-4-15(16)21;20-13-6-5-11(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/h6-11,14-15H,2-5,21H2,(H2,22,31)(H2,24,27,28,29);6-11,14-15H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28);6-11,15-16H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28);5-10,14-15H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t2*14-,15+;15-,16+;14-,15+/m0000/s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-fluoro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1660.87 g/mol, XLogP of 7.33, 25 rotatable bonds, 16 hydrogen bond donors, and 37 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;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-isocyano-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methoxy-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 162110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).