5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide

C58H73F2N13O6 — CID 142463049

IUPAC5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
SMILESCCCCCOCCOCCN(C)C(=O)N[C@@H]1CCC[C@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C58H73F2N13O6/c1-4-6-8-20-77-25-26-79-22-19-70(3)58(75)67-42-13-11-15-44(30-42)72-37-50(48-35-64-53(69-57(48)72)47-34-63-52-45(47)27-39(59)32-62-52)73-36-49(46-28-40(60)33-65-56(46)73)54-61-31-38-17-18-71(55(38)68-54)43-14-10-12-41(29-43)66-51(74)16-7-9-21-78-24-23-76-5-2/h17-18,27-28,31-37,41-44H,4-16,19-26,29-30H2,1-3H3,(H,62,63)(H,66,74)(H,67,75)/t41-,42+,43+,44-/m0/s1
InChIKeyWZINSARSRKXKFK-BDYNTXGGSA-N
MW1086.30 g/mol
LogP10.18
Rot. Bonds26

About 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide

5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide (PubChem CID 142463049) has the molecular formula C58H73F2N13O6 and a molecular weight of 1086.30 g/mol. Its IUPAC name is 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide.

Molecular Properties

Compound Name5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
PubChem CID142463049
Molecular FormulaC58H73F2N13O6
Molecular Weight1086.30 g/mol
Exact Mass1085.58
IUPAC Name5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
SMILESCCCCCOCCOCCN(C)C(=O)N[C@@H]1CCC[C@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C58H73F2N13O6/c1-4-6-8-20-77-25-26-79-22-19-70(3)58(75)67-42-13-11-15-44(30-42)72-37-50(48-35-64-53(69-57(48)72)47-34-63-52-45(47)27-39(59)32-62-52)73-36-49(46-28-40(60)33-65-56(46)73)54-61-31-38-17-18-71(55(38)68-54)43-14-10-12-41(29-43)66-51(74)16-7-9-21-78-24-23-76-5-2/h17-18,27-28,31-37,41-44H,4-16,19-26,29-30H2,1-3H3,(H,62,63)(H,66,74)(H,67,75)/t41-,42+,43+,44-/m0/s1
InChIKeyWZINSARSRKXKFK-BDYNTXGGSA-N
XLogP10.18
TPSA206.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.30
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide 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
1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-2-one
CID 25264266
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
(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one
CID 67419429
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
CID 135368461
(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 135368514
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 135368515
(3S)-N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 135368579
N-[2-(5-ethoxypentoxy)ethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 135368580
1-[1-[2-fluoro-5-[4-[[3-(3-oxopiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyrrolo[2,3-b]pyridin-3-yl]piperidine-4-carboxamide
CID 139340994

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The IUPAC name of 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide (CID 142463049) is 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide.
What is the SMILES notation for 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The canonical SMILES for 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide is CCCCCOCCOCCN(C)C(=O)N[C@@H]1CCC[C@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCOCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
The InChIKey is WZINSARSRKXKFK-BDYNTXGGSA-N. The full InChI is InChI=1S/C58H73F2N13O6/c1-4-6-8-20-77-25-26-79-22-19-70(3)58(75)67-42-13-11-15-44(30-42)72-37-50(48-35-64-53(69-57(48)72)47-34-63-52-45(47)27-39(59)32-62-52)73-36-49(46-28-40(60)33-65-56(46)73)54-61-31-38-17-18-71(55(38)68-54)43-14-10-12-41(29-43)66-51(74)16-7-9-21-78-24-23-76-5-2/h17-18,27-28,31-37,41-44H,4-16,19-26,29-30H2,1-3H3,(H,62,63)(H,66,74)(H,67,75)/t41-,42+,43+,44-/m0/s1.
What are the key properties of 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide?
5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide has a molecular weight of 1086.30 g/mol, XLogP of 10.18, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1S,3R)-3-[[methyl-[2-(2-pentoxyethoxy)ethyl]carbamoyl]amino]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide is sourced from PubChem (CID 142463049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).