4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C72H94F3N17O6 — CID 160556510

About 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 160556510) has the molecular formula C72H94F3N17O6 and a molecular weight of 1350.65 g/mol. Its IUPAC name is 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 160556510
• Molecular Formula: C72H94F3N17O6
• Molecular Weight: 1350.65 g/mol
• Exact Mass: 1349.75
• IUPAC Name: 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)ccn1.CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cc(C)n1.COCCNc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C25H34N6O2.C24H29F3N6O2.C23H31N5O2/c1-33-14-11-27-25-28-17-23-21(16-22(31(23)29-25)18-5-7-20(32)8-6-18)19-9-10-26-24(15-19)30-12-3-2-4-13-30;1-13-8-16(9-19(30-13)22(35)28-3)18-10-20(15-4-6-17(34)7-5-15)33-21(18)12-29-23(32-33)31-14(2)11-24(25,26)27;1-4-18-11-17(9-10-24-18)20-12-21(16-5-7-19(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-30-3/h9-10,15-18,20,32H,2-8,11-14H2,1H3,(H,27,29);8-10,12,14-15,17,34H,4-7,11H2,1-3H3,(H,28,35)(H,31,32);9-13,15-16,19,29H,4-8,14H2,1-3H3,(H,26,27)/t;14-,15?,17?;15-,16?,19?/m.00/s1
• InChIKey: QYTGEFRWJJEXOT-HTDZYJKYSA-N
• XLogP: 11.91
• TPSA: 276.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.65
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 160556510) is 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)ccn1.CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cc(C)n1.COCCNc1ncc2c(-c3ccnc(N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is QYTGEFRWJJEXOT-HTDZYJKYSA-N. The full InChI is InChI=1S/C25H34N6O2.C24H29F3N6O2.C23H31N5O2/c1-33-14-11-27-25-28-17-23-21(16-22(31(23)29-25)18-5-7-20(32)8-6-18)19-9-10-26-24(15-19)30-12-3-2-4-13-30;1-13-8-16(9-19(30-13)22(35)28-3)18-10-20(15-4-6-17(34)7-5-15)33-21(18)12-29-23(32-33)31-14(2)11-24(25,26)27;1-4-18-11-17(9-10-24-18)20-12-21(16-5-7-19(29)8-6-16)28-22(20)13-25-23(27-28)26-15(2)14-30-3/h9-10,15-18,20,32H,2-8,11-14H2,1H3,(H,27,29);8-10,12,14-15,17,34H,4-7,11H2,1-3H3,(H,28,35)(H,31,32);9-13,15-16,19,29H,4-8,14H2,1-3H3,(H,26,27)/t;14-,15?,17?;15-,16?,19?/m.00/s1.

What are the key properties of 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1350.65 g/mol, XLogP of 11.91, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-ethyl-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide;4-[2-(2-methoxyethylamino)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 160556510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).