2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol

C58H77ClN16O8 — CID 167542618

About 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol

2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol (PubChem CID 167542618) has the molecular formula C58H77ClN16O8 and a molecular weight of 1161.81 g/mol. Its IUPAC name is 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol
• PubChem CID: 167542618
• Molecular Formula: C58H77ClN16O8
• Molecular Weight: 1161.81 g/mol
• Exact Mass: 1160.58
• IUPAC Name: 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1
• InChI: InChI=1S/C29H38N8O4.C24H28ClN7O3.C5H11NO/c1-39-24-14-22(15-25(40-2)27(24)41-3)35-17-26(30-19-35)31-28-23-10-9-20(16-34-11-5-4-6-12-34)37(23)33-29(32-28)36-13-7-8-21(36)18-38;1-33-19-11-17(12-20(34-2)22(19)35-3)31-14-21(26-15-31)27-23-18-8-7-16(32(18)29-24(25)28-23)13-30-9-5-4-6-10-30;7-4-5-2-1-3-6-5/h9-10,14-15,17,19,21,38H,4-8,11-13,16,18H2,1-3H3,(H,31,32,33);7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,27,28,29);5-7H,1-4H2/t21-;;5-/m1.1/s1
• InChIKey: BJSSIYLONMDAKG-WTJQFWQJSA-N
• XLogP: 7.69
• TPSA: 237.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.81
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The IUPAC name of 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol (CID 167542618) is 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(Cl)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nn4c(CN5CCCCC5)ccc34)c2)cc(OC)c1OC.OC[C@H]1CCCN1.

What is the InChIKey of 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

The InChIKey is BJSSIYLONMDAKG-WTJQFWQJSA-N. The full InChI is InChI=1S/C29H38N8O4.C24H28ClN7O3.C5H11NO/c1-39-24-14-22(15-25(40-2)27(24)41-3)35-17-26(30-19-35)31-28-23-10-9-20(16-34-11-5-4-6-12-34)37(23)33-29(32-28)36-13-7-8-21(36)18-38;1-33-19-11-17(12-20(34-2)22(19)35-3)31-14-21(26-15-31)27-23-18-8-7-16(32(18)29-24(25)28-23)13-30-9-5-4-6-10-30;7-4-5-2-1-3-6-5/h9-10,14-15,17,19,21,38H,4-8,11-13,16,18H2,1-3H3,(H,31,32,33);7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,27,28,29);5-7H,1-4H2/t21-;;5-/m1.1/s1.

What are the key properties of 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol?

2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol has a molecular weight of 1161.81 g/mol, XLogP of 7.69, 19 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(piperidin-1-ylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2R)-1-[7-(piperidin-1-ylmethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2R)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167542618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).