4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C25H34N6O3 — CID 158234481

About 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158234481) has the molecular formula C25H34N6O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158234481
• Molecular Formula: C25H34N6O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.29
• IUPAC Name: 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: [2H]C([2H])([2H])OC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C25H34N6O3/c1-17(16-33-2)28-25-27-15-23-21(14-22(31(23)29-25)18-3-5-20(32)6-4-18)19-7-8-26-24(13-19)30-9-11-34-12-10-30/h7-8,13-15,17-18,20,32H,3-6,9-12,16H2,1-2H3,(H,28,29)/t17-,18?,20?/m0/s1/i2D3
• InChIKey: PBBSEKACJYVJRY-CKRKKZBTSA-N
• XLogP: 3.09
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158234481) is 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is [2H]C([2H])([2H])OC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is PBBSEKACJYVJRY-CKRKKZBTSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17(16-33-2)28-25-27-15-23-21(14-22(31(23)29-25)18-3-5-20(32)6-4-18)19-7-8-26-24(13-19)30-9-11-34-12-10-30/h7-8,13-15,17-18,20,32H,3-6,9-12,16H2,1-2H3,(H,28,29)/t17-,18?,20?/m0/s1/i2D3.

What are the key properties of 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 469.60 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158234481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).