N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide

C59H75F2N13O4 — CID 142462956

IUPACN-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide
SMILESCCCCCOCCCCCNC(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCCCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C59H75F2N13O4/c1-3-5-10-24-77-26-12-7-9-22-62-59(76)69-43-17-15-19-45(31-43)73-38-51(49-36-66-54(71-58(49)73)48-35-65-53-46(48)28-40(60)33-64-53)74-37-50(47-29-41(61)34-67-57(47)74)55-63-32-39-21-23-72(56(39)70-55)44-18-14-16-42(30-44)68-52(75)20-8-13-27-78-25-11-6-4-2/h21,23,28-29,32-38,42-45H,3-20,22,24-27,30-31H2,1-2H3,(H,64,65)(H,68,75)(H2,62,69,76)/t42-,43-,44+,45+/m0/s1
InChIKeyDPTTXDYELBEAMJ-XIPUPUFSSA-N
MW1068.33 g/mol
LogP12.14
Rot. Bonds26

About N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide

N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide (PubChem CID 142462956) has the molecular formula C59H75F2N13O4 and a molecular weight of 1068.33 g/mol. Its IUPAC name is N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide
PubChem CID142462956
Molecular FormulaC59H75F2N13O4
Molecular Weight1068.33 g/mol
Exact Mass1067.60
IUPAC NameN-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide
SMILESCCCCCOCCCCCNC(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCCCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C59H75F2N13O4/c1-3-5-10-24-77-26-12-7-9-22-62-59(76)69-43-17-15-19-45(31-43)73-38-51(49-36-66-54(71-58(49)73)48-35-65-53-46(48)28-40(60)33-64-53)74-37-50(47-29-41(61)34-67-57(47)74)55-63-32-39-21-23-72(56(39)70-55)44-18-14-16-42(30-44)68-52(75)20-8-13-27-78-25-11-6-4-2/h21,23,28-29,32-38,42-45H,3-20,22,24-27,30-31H2,1-2H3,(H,64,65)(H,68,75)(H2,62,69,76)/t42-,43-,44+,45+/m0/s1
InChIKeyDPTTXDYELBEAMJ-XIPUPUFSSA-N
XLogP12.14
TPSA196.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.33
LogP ≤ 512.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
[4-[[2,6-Difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 123381278
[(3R,4R)-4-[[2,6-difluoro-3-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 129131028
N-(5-(3-(7-(3-(2-(dimethylamino)ethylamino)-5-fluorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)pentanamide
CID 137055277
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
3-(4-aminopiperidin-1-yl)-1-[2-fluoro-5-[4-[[3-(3-methylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-propan-2-ylpyrimidin-2-yl]phenyl]-N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-amine
CID 139341083
3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea
CID 142462877
5-(2-ethoxyethoxy)-N-[(1S,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pentanamide
CID 142462888
1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-(5-pentoxypentyl)urea
CID 142462891
(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
1-[5-(2-ethoxyethoxy)pentyl]-3-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]urea
CID 142462931

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide?
The IUPAC name of N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide (CID 142462956) is N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide.
What is the SMILES notation for N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide?
The canonical SMILES for N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide is CCCCCOCCCCCNC(=O)N[C@H]1CCC[C@@H](n2cc(-n3cc(-c4ncc5ccn([C@@H]6CCC[C@H](NC(=O)CCCCOCCCCC)C6)c5n4)c4cc(F)cnc43)c3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide?
The InChIKey is DPTTXDYELBEAMJ-XIPUPUFSSA-N. The full InChI is InChI=1S/C59H75F2N13O4/c1-3-5-10-24-77-26-12-7-9-22-62-59(76)69-43-17-15-19-45(31-43)73-38-51(49-36-66-54(71-58(49)73)48-35-65-53-46(48)28-40(60)33-64-53)74-37-50(47-29-41(61)34-67-57(47)74)55-63-32-39-21-23-72(56(39)70-55)44-18-14-16-42(30-44)68-52(75)20-8-13-27-78-25-11-6-4-2/h21,23,28-29,32-38,42-45H,3-20,22,24-27,30-31H2,1-2H3,(H,64,65)(H,68,75)(H2,62,69,76)/t42-,43-,44+,45+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide?
N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide has a molecular weight of 1068.33 g/mol, XLogP of 12.14, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[2-[5-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(1R,3S)-3-(5-pentoxypentylcarbamoylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-5-pentoxypentanamide is sourced from PubChem (CID 142462956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).