[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate

C48H55ClN14O8 — CID 167635609

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate (PubChem CID 167635609) has the molecular formula C48H55ClN14O8 and a molecular weight of 991.51 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate
• PubChem CID: 167635609
• Molecular Formula: C48H55ClN14O8
• Molecular Weight: 991.51 g/mol
• Exact Mass: 990.40
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate
• SMILES: COC(=O)c1cc(-n2cnc(N)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C24H27N7O3.C13H15N3O4.C11H13ClN4O/c1-15-10-18(11-19(16(15)2)23(33)34-3)29-12-21(25-14-29)26-24-27-22(20-7-5-9-31(20)28-24)30-8-4-6-17(30)13-32;1-18-10-5-8(16-6-11(14)15-7-16)4-9(12(10)19-2)13(17)20-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,14,17,32H,4,6,8,13H2,1-3H3,(H,26,28);4-7H,14H2,1-3H3;2,4,6,8,17H,1,3,5,7H2/t17-;;8-/m0.0/s1
• InChIKey: OKXCEUSIFBMPLG-NCNXKEBISA-N
• XLogP: 5.63
• TPSA: 252.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate (CID 167635609) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate is COC(=O)c1cc(-n2cnc(N)c2)cc(OC)c1OC.COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.

What is the InChIKey of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate?

The InChIKey is OKXCEUSIFBMPLG-NCNXKEBISA-N. The full InChI is InChI=1S/C24H27N7O3.C13H15N3O4.C11H13ClN4O/c1-15-10-18(11-19(16(15)2)23(33)34-3)29-12-21(25-14-29)26-24-27-22(20-7-5-9-31(20)28-24)30-8-4-6-17(30)13-32;1-18-10-5-8(16-6-11(14)15-7-16)4-9(12(10)19-2)13(17)20-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,14,17,32H,4,6,8,13H2,1-3H3,(H,26,28);4-7H,14H2,1-3H3;2,4,6,8,17H,1,3,5,7H2/t17-;;8-/m0.0/s1.

What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate has a molecular weight of 991.51 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;methyl 5-(4-aminoimidazol-1-yl)-2,3-dimethoxybenzoate;methyl 5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethylbenzoate is sourced from PubChem (CID 167635609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).