2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C54H63Cl3N18O6 — CID 167657832

About 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167657832) has the molecular formula C54H63Cl3N18O6 and a molecular weight of 1166.58 g/mol. Its IUPAC name is 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167657832
• Molecular Formula: C54H63Cl3N18O6
• Molecular Weight: 1166.58 g/mol
• Exact Mass: 1164.42
• IUPAC Name: 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: C1CCNC1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)c4cccn4n3)c2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.Clc1nc(N2CCCC2)c2cccn2n1
• InChI: InChI=1S/C22H25N7O3.C12H15N3O3.C10H11ClN4.C6H3Cl2N3.C4H9N/c1-30-17-11-15(12-18(31-2)20(17)32-3)28-13-19(23-14-28)24-22-25-21(27-8-4-5-9-27)16-7-6-10-29(16)26-22;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;11-10-12-9(14-5-1-2-6-14)8-4-3-7-15(8)13-10;7-5-4-2-1-3-11(4)10-6(8)9-5;1-2-4-5-3-1/h6-7,10-14H,4-5,8-9H2,1-3H3,(H,24,26);4-7H,13H2,1-3H3;3-4,7H,1-2,5-6H2;1-3H;5H,1-4H2
• InChIKey: RNEZBQVTPYBVNK-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 238.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.58
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167657832) is 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is C1CCNC1.COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCCC4)c4cccn4n3)c2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.Clc1nc(N2CCCC2)c2cccn2n1.

What is the InChIKey of 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is RNEZBQVTPYBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3.C12H15N3O3.C10H11ClN4.C6H3Cl2N3.C4H9N/c1-30-17-11-15(12-18(31-2)20(17)32-3)28-13-19(23-14-28)24-22-25-21(27-8-4-5-9-27)16-7-6-10-29(16)26-22;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;11-10-12-9(14-5-1-2-6-14)8-4-3-7-15(8)13-10;7-5-4-2-1-3-11(4)10-6(8)9-5;1-2-4-5-3-1/h6-7,10-14H,4-5,8-9H2,1-3H3,(H,24,26);4-7H,13H2,1-3H3;3-4,7H,1-2,5-6H2;1-3H;5H,1-4H2.

What are the key properties of 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1166.58 g/mol, XLogP of 9.15, 12 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;pyrrolidine;4-pyrrolidin-1-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167657832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).