6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate

C45H54N16O3 — CID 159138359

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 159138359) has the molecular formula C45H54N16O3 and a molecular weight of 867.04 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate
• PubChem CID: 159138359
• Molecular Formula: C45H54N16O3
• Molecular Weight: 867.04 g/mol
• Exact Mass: 866.46
• IUPAC Name: 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(-n3nccn3)c2)c(C#N)cn1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-n2nccn2)c1
• InChI: InChI=1S/C25H30N8O2.C20H24N8O/c1-25(2,3)35-24(34)32-21-10-5-4-9-20(21)31-23-14-22(17(15-26)16-27-23)30-18-7-6-8-19(13-18)33-28-11-12-29-33;21-16-6-1-2-7-17(16)27-19-11-18(15(12-23-19)20(22)29)26-13-4-3-5-14(10-13)28-24-8-9-25-28/h6-8,11-14,16,20-21H,4-5,9-10H2,1-3H3,(H,32,34)(H2,27,30,31);3-5,8-12,16-17H,1-2,6-7,21H2,(H2,22,29)(H2,23,26,27)/t20-,21+;16-,17+/m10/s1
• InChIKey: KHUAFNJBYPXVJI-BIUIOJISSA-N
• XLogP: 6.71
• TPSA: 266.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.04
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate?

The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate (CID 159138359) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate?

The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1cc(Nc2cccc(-n3nccn3)c2)c(C#N)cn1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-n2nccn2)c1.

What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate?

The InChIKey is KHUAFNJBYPXVJI-BIUIOJISSA-N. The full InChI is InChI=1S/C25H30N8O2.C20H24N8O/c1-25(2,3)35-24(34)32-21-10-5-4-9-20(21)31-23-14-22(17(15-26)16-27-23)30-18-7-6-8-19(13-18)33-28-11-12-29-33;21-16-6-1-2-7-17(16)27-19-11-18(15(12-23-19)20(22)29)26-13-4-3-5-14(10-13)28-24-8-9-25-28/h6-8,11-14,16,20-21H,4-5,9-10H2,1-3H3,(H,32,34)(H2,27,30,31);3-5,8-12,16-17H,1-2,6-7,21H2,(H2,22,29)(H2,23,26,27)/t20-,21+;16-,17+/m10/s1.

What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate?

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 867.04 g/mol, XLogP of 6.71, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-cyano-4-[3-(triazol-2-yl)anilino]-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 159138359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).