4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C26H35N5O3 — CID 155178586

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178586) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 155178586
• Molecular Formula: C26H35N5O3
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27
• IUPAC Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cccc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C26H35N5O3/c1-18(17-33-2)28-26-27-16-25-23(15-24(31(25)29-26)19-6-8-22(32)9-7-19)20-4-3-5-21(14-20)30-10-12-34-13-11-30/h3-5,14-16,18-19,22,32H,6-13,17H2,1-2H3,(H,28,29)/t18-,19?,22?/m0/s1
• InChIKey: FYIGTRGEROJXIS-PGFLUOATSA-N
• XLogP: 3.70
• TPSA: 84.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178586) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cccc(N4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is FYIGTRGEROJXIS-PGFLUOATSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-18(17-33-2)28-26-27-16-25-23(15-24(31(25)29-26)19-6-8-22(32)9-7-19)20-4-3-5-21(14-20)30-10-12-34-13-11-30/h3-5,14-16,18-19,22,32H,6-13,17H2,1-2H3,(H,28,29)/t18-,19?,22?/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 465.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).