N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide

C57H71F2N13O6 — CID 142463092

IUPACN-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide
SMILESCCCCCOCCOCC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4cn(-c5cn([C@H]6CCC[C@@H](NC(=O)NCCOCCCCCOCC)C6)c6nc(-c7c[nH]c8ncc(F)cc78)ncc56)c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C57H71F2N13O6/c1-3-5-7-20-77-23-24-78-36-50(73)66-40-12-10-14-42(27-40)70-18-16-37-29-61-53(68-54(37)70)48-34-72(55-45(48)26-39(59)31-65-55)49-35-71(56-47(49)33-64-52(69-56)46-32-63-51-44(46)25-38(58)30-62-51)43-15-11-13-41(28-43)67-57(74)60-17-22-76-21-9-6-8-19-75-4-2/h16,18,25-26,29-35,40-43H,3-15,17,19-24,27-28,36H2,1-2H3,(H,62,63)(H,66,73)(H2,60,67,74)/t40-,41-,42+,43+/m1/s1
InChIKeyFXDSFIWEQCALQQ-PGBQSJHVSA-N
MW1072.28 g/mol
LogP9.83
Rot. Bonds26

About N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide

N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide (PubChem CID 142463092) has the molecular formula C57H71F2N13O6 and a molecular weight of 1072.28 g/mol. Its IUPAC name is N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide
PubChem CID142463092
Molecular FormulaC57H71F2N13O6
Molecular Weight1072.28 g/mol
Exact Mass1071.56
IUPAC NameN-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide
SMILESCCCCCOCCOCC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4cn(-c5cn([C@H]6CCC[C@@H](NC(=O)NCCOCCCCCOCC)C6)c6nc(-c7c[nH]c8ncc(F)cc78)ncc56)c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C57H71F2N13O6/c1-3-5-7-20-77-23-24-78-36-50(73)66-40-12-10-14-42(27-40)70-18-16-37-29-61-53(68-54(37)70)48-34-72(55-45(48)26-39(59)31-65-55)49-35-71(56-47(49)33-64-52(69-56)46-32-63-51-44(46)25-38(58)30-62-51)43-15-11-13-41(28-43)67-57(74)60-17-22-76-21-9-6-8-19-75-4-2/h16,18,25-26,29-35,40-43H,3-15,17,19-24,27-28,36H2,1-2H3,(H,62,63)(H,66,73)(H2,60,67,74)/t40-,41-,42+,43+/m1/s1
InChIKeyFXDSFIWEQCALQQ-PGBQSJHVSA-N
XLogP9.83
TPSA215.07 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.28
LogP ≤ 59.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)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
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
4-[[4-[2-[[6-(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 67109808
4-[[4-[2-[4-[(3,5-Dimethylpiperazin-1-yl)methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
CID 67110595
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide?
The IUPAC name of N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide (CID 142463092) is N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide.
What is the SMILES notation for N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide?
The canonical SMILES for N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide is CCCCCOCCOCC(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4cn(-c5cn([C@H]6CCC[C@@H](NC(=O)NCCOCCCCCOCC)C6)c6nc(-c7c[nH]c8ncc(F)cc78)ncc56)c5ncc(F)cc45)nc32)C1.
What is the InChIKey of N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide?
The InChIKey is FXDSFIWEQCALQQ-PGBQSJHVSA-N. The full InChI is InChI=1S/C57H71F2N13O6/c1-3-5-7-20-77-23-24-78-36-50(73)66-40-12-10-14-42(27-40)70-18-16-37-29-61-53(68-54(37)70)48-34-72(55-45(48)26-39(59)31-65-55)49-35-71(56-47(49)33-64-52(69-56)46-32-63-51-44(46)25-38(58)30-62-51)43-15-11-13-41(28-43)67-57(74)60-17-22-76-21-9-6-8-19-75-4-2/h16,18,25-26,29-35,40-43H,3-15,17,19-24,27-28,36H2,1-2H3,(H,62,63)(H,66,73)(H2,60,67,74)/t40-,41-,42+,43+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide?
N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide has a molecular weight of 1072.28 g/mol, XLogP of 9.83, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[2-[1-[7-[(1S,3R)-3-[2-(5-ethoxypentoxy)ethylcarbamoylamino]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]-2-(2-pentoxyethoxy)acetamide is sourced from PubChem (CID 142463092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).