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

C83H98FN33O5 — CID 158332223

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

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 158332223) has the molecular formula C83H98FN33O5 and a molecular weight of 1656.92 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
• PubChem CID: 158332223
• Molecular Formula: C83H98FN33O5
• Molecular Weight: 1656.92 g/mol
• Exact Mass: 1655.84
• IUPAC Name: 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone
• SMILES: CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-n2nccn2)c1.CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(C)c(-n2nccn2)c1.COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(C)=O)cc(-n2nccn2)c1.[C-]#[N+]c1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(C)=O)cc(-n2nccn2)c1
• InChI: InChI=1S/C21H23N9O.C21H26N8O2.C21H26N8O.C20H23FN8O/c1-13(31)17-12-24-21(28-19-6-4-3-5-18(19)22)29-20(17)27-15-9-14(23-2)10-16(11-15)30-25-7-8-26-30;1-13(30)17-12-23-21(27-19-6-4-3-5-18(19)22)28-20(17)26-14-9-15(11-16(10-14)31-2)29-24-7-8-25-29;1-13-7-8-15(11-19(13)29-24-9-10-25-29)26-20-16(14(2)30)12-23-21(28-20)27-18-6-4-3-5-17(18)22;1-12(30)16-11-23-20(27-18-5-3-2-4-17(18)22)28-19(16)26-14-8-13(21)9-15(10-14)29-24-6-7-25-29/h7-12,18-19H,3-6,22H2,1H3,(H2,24,27,28,29);7-12,18-19H,3-6,22H2,1-2H3,(H2,23,26,27,28);7-12,17-18H,3-6,22H2,1-2H3,(H2,23,26,27,28);6-11,17-18H,2-5,22H2,1H3,(H2,23,26,27,28)/t2*18-,19+;2*17-,18+/m0000/s1
• InChIKey: GQDPDPQLJAUNDR-AODOINGMSA-N
• XLogP: 11.75
• TPSA: 508.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.92
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	12
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 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone?

The IUPAC name of 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone (CID 158332223) is 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone.

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

The canonical SMILES for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-n2nccn2)c1.CC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(C)c(-n2nccn2)c1.COc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(C)=O)cc(-n2nccn2)c1.[C-]#[N+]c1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(C)=O)cc(-n2nccn2)c1.

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

The InChIKey is GQDPDPQLJAUNDR-AODOINGMSA-N. The full InChI is InChI=1S/C21H23N9O.C21H26N8O2.C21H26N8O.C20H23FN8O/c1-13(31)17-12-24-21(28-19-6-4-3-5-18(19)22)29-20(17)27-15-9-14(23-2)10-16(11-15)30-25-7-8-26-30;1-13(30)17-12-23-21(27-19-6-4-3-5-18(19)22)28-20(17)26-14-9-15(11-16(10-14)31-2)29-24-7-8-25-29;1-13-7-8-15(11-19(13)29-24-9-10-25-29)26-20-16(14(2)30)12-23-21(28-20)27-18-6-4-3-5-17(18)22;1-12(30)16-11-23-20(27-18-5-3-2-4-17(18)22)28-19(16)26-14-8-13(21)9-15(10-14)29-24-6-7-25-29/h7-12,18-19H,3-6,22H2,1H3,(H2,24,27,28,29);7-12,18-19H,3-6,22H2,1-2H3,(H2,23,26,27,28);7-12,17-18H,3-6,22H2,1-2H3,(H2,23,26,27,28);6-11,17-18H,2-5,22H2,1H3,(H2,23,26,27,28)/t2*18-,19+;2*17-,18+/m0000/s1.

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

1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 1656.92 g/mol, XLogP of 11.75, 25 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-isocyano-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methoxy-5-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-methyl-3-(triazol-2-yl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158332223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).