5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide

C44H55N11O5 — CID 155178613

About 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide

5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide (PubChem CID 155178613) has the molecular formula C44H55N11O5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide
• PubChem CID: 155178613
• Molecular Formula: C44H55N11O5
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.44
• IUPAC Name: 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cncc(-c2cc(C3CCC(Oc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC)ncc56)cn4)CC3)n3nc(N[C@@H](C)COC)ncc23)c1
• InChI: InChI=1S/C44H55N11O5/c1-26(24-58-4)50-43-48-22-39-35(17-37(54(39)52-43)28-6-11-33(56)12-7-28)30-10-15-41(47-21-30)60-34-13-8-29(9-14-34)38-18-36(31-16-32(20-46-19-31)42(57)45-3)40-23-49-44(53-55(38)40)51-27(2)25-59-5/h10,15-23,26-29,33-34,56H,6-9,11-14,24-25H2,1-5H3,(H,45,57)(H,50,52)(H,51,53)/t26-,27-,28?,29?,33?,34?/m0/s1
• InChIKey: DIDWNHNMAAYQEI-WJOLULKTSA-N
• XLogP: 6.27
• TPSA: 187.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?

The IUPAC name of 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide (CID 155178613) is 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cncc(-c2cc(C3CCC(Oc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC)ncc56)cn4)CC3)n3nc(N[C@@H](C)COC)ncc23)c1.

What is the InChIKey of 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?

The InChIKey is DIDWNHNMAAYQEI-WJOLULKTSA-N. The full InChI is InChI=1S/C44H55N11O5/c1-26(24-58-4)50-43-48-22-39-35(17-37(54(39)52-43)28-6-11-33(56)12-7-28)30-10-15-41(47-21-30)60-34-13-8-29(9-14-34)38-18-36(31-16-32(20-46-19-31)42(57)45-3)40-23-49-44(53-55(38)40)51-27(2)25-59-5/h10,15-23,26-29,33-34,56H,6-9,11-14,24-25H2,1-5H3,(H,45,57)(H,50,52)(H,51,53)/t26-,27-,28?,29?,33?,34?/m0/s1.

What are the key properties of 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?

5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 818.00 g/mol, XLogP of 6.27, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]oxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 155178613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).