4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C50H74FN11O2 — CID 155178748

About 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178748) has the molecular formula C50H74FN11O2 and a molecular weight of 880.21 g/mol. Its IUPAC name is 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 155178748
• Molecular Formula: C50H74FN11O2
• Molecular Weight: 880.21 g/mol
• Exact Mass: 879.60
• IUPAC Name: 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3OC3CCC(c4cc(NC5CCN(C)CC5)c5cnc(N[C@@H](C)CCCCC)nn45)CC3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C50H74FN11O2/c1-6-8-10-12-33(3)54-49-52-31-46-42(56-38-24-26-60(5)27-25-38)29-44(61(46)58-49)36-16-21-40(22-17-36)64-48-28-37(51)18-23-41(48)57-43-30-45(35-14-19-39(63)20-15-35)62-47(43)32-53-50(59-62)55-34(4)13-11-9-7-2/h18,23,28-36,38-40,56-57,63H,6-17,19-22,24-27H2,1-5H3,(H,54,58)(H,55,59)/t33-,34-,35?,36?,39?,40?/m0/s1
• InChIKey: JVZXRIXBBUMLPW-XEEBQGLGSA-N
• XLogP: 11.05
• TPSA: 141.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.21
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178748) is 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3OC3CCC(c4cc(NC5CCN(C)CC5)c5cnc(N[C@@H](C)CCCCC)nn45)CC3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is JVZXRIXBBUMLPW-XEEBQGLGSA-N. The full InChI is InChI=1S/C50H74FN11O2/c1-6-8-10-12-33(3)54-49-52-31-46-42(56-38-24-26-60(5)27-25-38)29-44(61(46)58-49)36-16-21-40(22-17-36)64-48-28-37(51)18-23-41(48)57-43-30-45(35-14-19-39(63)20-15-35)62-47(43)32-53-50(59-62)55-34(4)13-11-9-7-2/h18,23,28-36,38-40,56-57,63H,6-17,19-22,24-27H2,1-5H3,(H,54,58)(H,55,59)/t33-,34-,35?,36?,39?,40?/m0/s1.

What are the key properties of 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 880.21 g/mol, XLogP of 11.05, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).