[(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C49H59N17O5 — CID 142498305

About [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498305) has the molecular formula C49H59N17O5 and a molecular weight of 966.12 g/mol. Its IUPAC name is [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498305
• Molecular Formula: C49H59N17O5
• Molecular Weight: 966.12 g/mol
• Exact Mass: 965.49
• IUPAC Name: [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(NCc6cc(-n7cnc(Nc8nc(N9CCC[C@H]9CO)nn9cccc89)c7)ccn6)CC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C49H59N17O5/c1-30-43-46(63-17-5-8-35(63)26-67)57-48(55-42-25-62(29-53-42)37-21-39(69-2)44(71-4)40(22-37)70-3)58-47(43)66(59-30)33-13-11-31(12-14-33)51-23-32-20-34(15-16-50-32)61-24-41(52-28-61)54-45-38-10-7-19-65(38)60-49(56-45)64-18-6-9-36(64)27-68/h7,10,15-16,19-22,24-25,28-29,31,33,35-36,51,67-68H,5-6,8-9,11-14,17-18,23,26-27H2,1-4H3,(H,54,56,60)(H,55,57,58)/t31?,33?,35-,36-/m0/s1
• InChIKey: QWHSWJBSDICLIX-WWVQQMSJSA-N
• XLogP: 5.65
• TPSA: 233.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.12
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498305) is [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(C5CCC(NCc6cc(-n7cnc(Nc8nc(N9CCC[C@H]9CO)nn9cccc89)c7)ccn6)CC5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is QWHSWJBSDICLIX-WWVQQMSJSA-N. The full InChI is InChI=1S/C49H59N17O5/c1-30-43-46(63-17-5-8-35(63)26-67)57-48(55-42-25-62(29-53-42)37-21-39(69-2)44(71-4)40(22-37)70-3)58-47(43)66(59-30)33-13-11-31(12-14-33)51-23-32-20-34(15-16-50-32)61-24-41(52-28-61)54-45-38-10-7-19-65(38)60-49(56-45)64-18-6-9-36(64)27-68/h7,10,15-16,19-22,24-25,28-29,31,33,35-36,51,67-68H,5-6,8-9,11-14,17-18,23,26-27H2,1-4H3,(H,54,56,60)(H,55,57,58)/t31?,33?,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 966.12 g/mol, XLogP of 5.65, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-[4-[[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-pyridinyl]methylamino]cyclohexyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).