2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide

C56H69F2N13O8 — CID 142463135

IUPAC2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
SMILESCCOCCOCCOCCN(C)C(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@H]6CCC[C@@H](NC(=O)COCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C56H69F2N13O8/c1-4-74-16-18-77-21-20-76-15-14-68(3)56(73)65-40-9-7-11-42(27-40)70-34-48(46-32-62-51(67-55(46)70)45-31-61-50-43(45)24-37(57)29-60-50)71-33-47(44-25-38(58)30-63-54(44)71)52-59-28-36-12-13-69(53(36)66-52)41-10-6-8-39(26-41)64-49(72)35-79-23-22-78-19-17-75-5-2/h12-13,24-25,28-34,39-42H,4-11,14-23,26-27,35H2,1-3H3,(H,60,61)(H,64,72)(H,65,73)/t39-,40+,41+,42-/m1/s1
InChIKeyPLRZGLGVKFGJIB-BZXDADGQSA-N
MW1090.25 g/mol
LogP7.87
Rot. Bonds26

About 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide

2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide (PubChem CID 142463135) has the molecular formula C56H69F2N13O8 and a molecular weight of 1090.25 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
PubChem CID142463135
Molecular FormulaC56H69F2N13O8
Molecular Weight1090.25 g/mol
Exact Mass1089.54
IUPAC Name2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
SMILESCCOCCOCCOCCN(C)C(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@H]6CCC[C@@H](NC(=O)COCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C56H69F2N13O8/c1-4-74-16-18-77-21-20-76-15-14-68(3)56(73)65-40-9-7-11-42(27-40)70-34-48(46-32-62-51(67-55(46)70)45-31-61-50-43(45)24-37(57)29-60-50)71-33-47(44-25-38(58)30-63-54(44)71)52-59-28-36-12-13-69(53(36)66-52)41-10-6-8-39(26-41)64-49(72)35-79-23-22-78-19-17-75-5-2/h12-13,24-25,28-34,39-42H,4-11,14-23,26-27,35H2,1-3H3,(H,60,61)(H,64,72)(H,65,73)/t39-,40+,41+,42-/m1/s1
InChIKeyPLRZGLGVKFGJIB-BZXDADGQSA-N
XLogP7.87
TPSA224.74 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.25
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[[2-[5-(dimethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 68102010
[2-[4-[6-[(8-Cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 58299797
(9aR)-8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
CID 25263995
1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 25264270
9-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 25265385
1-[5-[[7-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]-4-methylpiperazin-2-one
CID 57820160
1-[5-[[7-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-2-one
CID 57820171
1-[5-[[7-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methyl-2-pyridinyl]piperazin-2-one
CID 57820200
1-[5-[[7-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methyl-2-pyridinyl]-3,3-dimethylpiperazin-2-one
CID 57820215
4-[[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
CID 57820510
4-[[4-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
CID 57820536
4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one
CID 58439210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide (CID 142463135) is 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide is CCOCCOCCOCCN(C)C(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@H]6CCC[C@@H](NC(=O)COCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
The InChIKey is PLRZGLGVKFGJIB-BZXDADGQSA-N. The full InChI is InChI=1S/C56H69F2N13O8/c1-4-74-16-18-77-21-20-76-15-14-68(3)56(73)65-40-9-7-11-42(27-40)70-34-48(46-32-62-51(67-55(46)70)45-31-61-50-43(45)24-37(57)29-60-50)71-33-47(44-25-38(58)30-63-54(44)71)52-59-28-36-12-13-69(53(36)66-52)41-10-6-8-39(26-41)64-49(72)35-79-23-22-78-19-17-75-5-2/h12-13,24-25,28-34,39-42H,4-11,14-23,26-27,35H2,1-3H3,(H,60,61)(H,64,72)(H,65,73)/t39-,40+,41+,42-/m1/s1.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide?
2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide has a molecular weight of 1090.25 g/mol, XLogP of 7.87, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethoxy]-N-[(1R,3S)-3-[2-[1-[7-[(1R,3S)-3-[[2-[2-(2-ethoxyethoxy)ethoxy]ethyl-methylcarbamoyl]amino]cyclohexyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide is sourced from PubChem (CID 142463135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).