[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C44H51ClN14O5 — CID 167692841

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167692841) has the molecular formula C44H51ClN14O5 and a molecular weight of 891.44 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167692841
• Molecular Formula: C44H51ClN14O5
• Molecular Weight: 891.44 g/mol
• Exact Mass: 890.39
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.COc1cc(OC)cc(-n2cnc(N)c2)c1.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C22H25N7O2.C11H13ClN4O.C11H13N3O2/c1-15-9-17(11-18(10-15)31-2)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-16(28)13-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-15-9-3-8(4-10(5-9)16-2)14-6-11(12)13-7-14/h4,6,8-12,14,16,30H,3,5,7,13H2,1-2H3,(H,24,26);2,4,6,8,17H,1,3,5,7H2;3-7H,12H2,1-2H3/t16-;8-;/m00./s1
• InChIKey: XFBITBAVGQVAHP-SZRRAYFDSA-N
• XLogP: 5.75
• TPSA: 208.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 167692841) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.COc1cc(OC)cc(-n2cnc(N)c2)c1.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;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is XFBITBAVGQVAHP-SZRRAYFDSA-N. The full InChI is InChI=1S/C22H25N7O2.C11H13ClN4O.C11H13N3O2/c1-15-9-17(11-18(10-15)31-2)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-16(28)13-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-15-9-3-8(4-10(5-9)16-2)14-6-11(12)13-7-14/h4,6,8-12,14,16,30H,3,5,7,13H2,1-2H3,(H,24,26);2,4,6,8,17H,1,3,5,7H2;3-7H,12H2,1-2H3/t16-;8-;/m00./s1.

What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 891.44 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 19 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;1-(3,5-dimethoxyphenyl)imidazol-4-amine;[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167692841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).