acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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

C64H88Cl2N18O12 — CID 167660240

About acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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

acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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 (PubChem CID 167660240) has the molecular formula C64H88Cl2N18O12 and a molecular weight of 1372.43 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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.

Molecular Properties

• Compound Name: acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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
• PubChem CID: 167660240
• Molecular Formula: C64H88Cl2N18O12
• Molecular Weight: 1372.43 g/mol
• Exact Mass: 1370.62
• IUPAC Name: acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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
• SMILES: CC(=O)O.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC.ClCCl
• InChI: InChI=1S/C33H45N9O6.C28H37N9O4.C2H4O2.CH2Cl2/c1-33(2,3)48-32(44)39-14-12-38(13-15-39)18-22-9-10-25-30(36-31(37-42(22)25)41-11-7-8-23(41)20-43)35-28-19-40(21-34-28)24-16-26(45-4)29(47-6)27(17-24)46-5;1-39-23-13-21(14-24(40-2)26(23)41-3)35-16-25(30-18-35)31-27-22-7-6-19(15-34-11-8-29-9-12-34)37(22)33-28(32-27)36-10-4-5-20(36)17-38;1-2(3)4;2-1-3/h9-10,16-17,19,21,23,43H,7-8,11-15,18,20H2,1-6H3,(H,35,36,37);6-7,13-14,16,18,20,29,38H,4-5,8-12,15,17H2,1-3H3,(H,31,32,33);1H3,(H,3,4);1H2/t23-;20-;;/m00../s1
• InChIKey: UJZOPCBCXWMKKR-YUYWYCADSA-N
• XLogP: 7.26
• TPSA: 307.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1372.43
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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?

The IUPAC name of acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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 (CID 167660240) is acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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.

What is the SMILES notation for acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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?

The canonical SMILES for acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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 is CC(=O)O.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCN(C(=O)OC(C)(C)C)CC5)ccc34)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCNCC5)ccc34)c2)cc(OC)c1OC.ClCCl.

What is the InChIKey of acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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?

The InChIKey is UJZOPCBCXWMKKR-YUYWYCADSA-N. The full InChI is InChI=1S/C33H45N9O6.C28H37N9O4.C2H4O2.CH2Cl2/c1-33(2,3)48-32(44)39-14-12-38(13-15-39)18-22-9-10-25-30(36-31(37-42(22)25)41-11-7-8-23(41)20-43)35-28-19-40(21-34-28)24-16-26(45-4)29(47-6)27(17-24)46-5;1-39-23-13-21(14-24(40-2)26(23)41-3)35-16-25(30-18-35)31-27-22-7-6-19(15-34-11-8-29-9-12-34)37(22)33-28(32-27)36-10-4-5-20(36)17-38;1-2(3)4;2-1-3/h9-10,16-17,19,21,23,43H,7-8,11-15,18,20H2,1-6H3,(H,35,36,37);6-7,13-14,16,18,20,29,38H,4-5,8-12,15,17H2,1-3H3,(H,31,32,33);1H3,(H,3,4);1H2/t23-;20-;;/m00../s1.

What are the key properties of acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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?

acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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 has a molecular weight of 1372.43 g/mol, XLogP of 7.26, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl 4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate;dichloromethane;[(2S)-1-[7-(piperazin-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 is sourced from PubChem (CID 167660240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).