4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

C59H81ClF5N7O7S — CID 162617537

IUPAC4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(OC(=O)N(C)CCN(C)C(=O)OCCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1
InChIInChI=1S/C59H81ClF5N7O7S/c1-8-41(19-14-12-10-9-11-13-17-31-80(76)32-18-26-58(61,62)59(63,64)65)33-44-35-46(22-23-47(44)42-25-27-57(4)45(34-42)21-24-49(57)73)79-56(75)71(6)29-28-70(5)55(74)78-30-16-15-20-43-37-72(53-50(43)52(60)68-54(66)69-53)38-48-40(3)51(77-7)39(2)36-67-48/h22-23,35-37,41-42,45,49,73H,8-14,16-19,21,24-34,38H2,1-7H3,(H2,66,68,69)/t41-,42?,45-,49+,57+,80?/m1/s1
InChIKeyDGLDCPNGHZTEDF-NTCYXYJMSA-N
MW1162.85 g/mol
LogP13.14
Rot. Bonds27

About 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 162617537) has the molecular formula C59H81ClF5N7O7S and a molecular weight of 1162.85 g/mol. Its IUPAC name is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID162617537
Molecular FormulaC59H81ClF5N7O7S
Molecular Weight1162.85 g/mol
Exact Mass1161.55
IUPAC Name4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCC[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(OC(=O)N(C)CCN(C)C(=O)OCCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1
InChIInChI=1S/C59H81ClF5N7O7S/c1-8-41(19-14-12-10-9-11-13-17-31-80(76)32-18-26-58(61,62)59(63,64)65)33-44-35-46(22-23-47(44)42-25-27-57(4)45(34-42)21-24-49(57)73)79-56(75)71(6)29-28-70(5)55(74)78-30-16-15-20-43-37-72(53-50(43)52(60)68-54(66)69-53)38-48-40(3)51(77-7)39(2)36-67-48/h22-23,35-37,41-42,45,49,73H,8-14,16-19,21,24-34,38H2,1-7H3,(H2,66,68,69)/t41-,42?,45-,49+,57+,80?/m1/s1
InChIKeyDGLDCPNGHZTEDF-NTCYXYJMSA-N
XLogP13.14
TPSA175.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.85
LogP ≤ 513.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (CID 162617537) is 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is CC[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(OC(=O)N(C)CCN(C)C(=O)OCCC#Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1.
What is the InChIKey of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is DGLDCPNGHZTEDF-NTCYXYJMSA-N. The full InChI is InChI=1S/C59H81ClF5N7O7S/c1-8-41(19-14-12-10-9-11-13-17-31-80(76)32-18-26-58(61,62)59(63,64)65)33-44-35-46(22-23-47(44)42-25-27-57(4)45(34-42)21-24-49(57)73)79-56(75)71(6)29-28-70(5)55(74)78-30-16-15-20-43-37-72(53-50(43)52(60)68-54(66)69-53)38-48-40(3)51(77-7)39(2)36-67-48/h22-23,35-37,41-42,45,49,73H,8-14,16-19,21,24-34,38H2,1-7H3,(H2,66,68,69)/t41-,42?,45-,49+,57+,80?/m1/s1.
What are the key properties of 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1162.85 g/mol, XLogP of 13.14, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl N-[2-[[4-[(1S,3aR,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2R)-2-ethyl-11-(4,4,5,5,5-pentafluoropentylsulfinyl)undecyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162617537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).