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

C48H63N15O7 — CID 142498607

IUPAC[(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(CCOCOCCC5CCC(n6cnc(Nc7nc(N8CCC[C@H]8CO)nn8cccc78)c6)CC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C48H63N15O7/c1-31-42-45(60-16-5-8-34(60)26-64)54-47(52-41-25-59(29-50-41)36-22-38(66-2)43(68-4)39(23-36)67-3)55-46(42)63(56-31)19-21-70-30-69-20-15-32-11-13-33(14-12-32)58-24-40(49-28-58)51-44-37-10-7-18-62(37)57-48(53-44)61-17-6-9-35(61)27-65/h7,10,18,22-25,28-29,32-35,64-65H,5-6,8-9,11-17,19-21,26-27,30H2,1-4H3,(H,51,53,57)(H,52,54,55)/t32?,33?,34-,35-/m0/s1
InChIKeyQPSQTHNDMQCHKP-IIOGIKGTSA-N
MW962.13 g/mol
LogP5.81
Rot. Bonds21

About [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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 142498607) has the molecular formula C48H63N15O7 and a molecular weight of 962.13 g/mol. Its IUPAC name is [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498607
Molecular FormulaC48H63N15O7
Molecular Weight962.13 g/mol
Exact Mass961.50
IUPAC Name[(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4c(C)nn(CCOCOCCC5CCC(n6cnc(Nc7nc(N8CCC[C@H]8CO)nn8cccc78)c6)CC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C48H63N15O7/c1-31-42-45(60-16-5-8-34(60)26-64)54-47(52-41-25-59(29-50-41)36-22-38(66-2)43(68-4)39(23-36)67-3)55-46(42)63(56-31)19-21-70-30-69-20-15-32-11-13-33(14-12-32)58-24-40(49-28-58)51-44-37-10-7-18-62(37)57-48(53-44)61-17-6-9-35(61)27-65/h7,10,18,22-25,28-29,32-35,64-65H,5-6,8-9,11-17,19-21,26-27,30H2,1-4H3,(H,51,53,57)(H,52,54,55)/t32?,33?,34-,35-/m0/s1
InChIKeyQPSQTHNDMQCHKP-IIOGIKGTSA-N
XLogP5.81
TPSA226.58 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.13
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(2S)-1-[1-(3,3-difluorocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 153526589
(2-(4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl)methanol
CID 137362783
(S)-(1-(3-methyl-6-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363043
((1S,2S,5R)-3-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl)methanol
CID 137363107
(S)-(1-(7-((4-cyclopropylpiperazin-1-yl)methyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363153
(S)-(1-(1-methyl-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrrolidin-2-yl)methanol
CID 137363171
(S)-(1-(7-(morpholinomethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363243
(S)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137363391
(S)-(1-(7-(piperidin-1-ylmethyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363457
(R)-(1-(2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137363475
(S)-(1-(7-(((cyclopropylmethyl)amino)methyl)-4-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363533
(S)-(1-(1-ethyl-3-methyl-6-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl)methanol
CID 137363543

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498607) is [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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(CCOCOCCC5CCC(n6cnc(Nc7nc(N8CCC[C@H]8CO)nn8cccc78)c6)CC5)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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 QPSQTHNDMQCHKP-IIOGIKGTSA-N. The full InChI is InChI=1S/C48H63N15O7/c1-31-42-45(60-16-5-8-34(60)26-64)54-47(52-41-25-59(29-50-41)36-22-38(66-2)43(68-4)39(23-36)67-3)55-46(42)63(56-31)19-21-70-30-69-20-15-32-11-13-33(14-12-32)58-24-40(49-28-58)51-44-37-10-7-18-62(37)57-48(53-44)61-17-6-9-35(61)27-65/h7,10,18,22-25,28-29,32-35,64-65H,5-6,8-9,11-17,19-21,26-27,30H2,1-4H3,(H,51,53,57)(H,52,54,55)/t32?,33?,34-,35-/m0/s1.
What are the key properties of [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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 962.13 g/mol, XLogP of 5.81, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-[2-[2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethoxymethoxy]ethyl]-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 142498607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).