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

C22H35N7O2Si — CID 142557047

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

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 142557047) has the molecular formula C22H35N7O2Si and a molecular weight of 457.66 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]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-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 142557047
• Molecular Formula: C22H35N7O2Si
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.26
• IUPAC Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cn(C[Si](C)(C)C)nn3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C22H35N7O2Si/c1-15(13-31-2)24-22-23-11-21-18(19-12-28(27-25-19)14-32(3,4)5)10-20(29(21)26-22)16-6-8-17(30)9-7-16/h10-12,15-17,30H,6-9,13-14H2,1-5H3,(H,24,26)/t15-,16?,17?/m0/s1
• InChIKey: NHQZFDNKENVLKS-GTPINHCMSA-N
• XLogP: 3.33
• TPSA: 102.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]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-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 142557047) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]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-[1-(trimethylsilylmethyl)triazol-4-yl]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-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cn(C[Si](C)(C)C)nn3)cc(C3CCC(O)CC3)n2n1.

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

The InChIKey is NHQZFDNKENVLKS-GTPINHCMSA-N. The full InChI is InChI=1S/C22H35N7O2Si/c1-15(13-31-2)24-22-23-11-21-18(19-12-28(27-25-19)14-32(3,4)5)10-20(29(21)26-22)16-6-8-17(30)9-7-16/h10-12,15-17,30H,6-9,13-14H2,1-5H3,(H,24,26)/t15-,16?,17?/m0/s1.

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

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 457.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 142557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).