[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid

C57H75ClF5N7O7S — CID 155057435

IUPAC[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid
SMILESCOc1c(C)cnc(Cn2cc(C#CCCC(CN(C)C(=O)O)(c3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)N(C)C(=O)O)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C57H75ClF5N7O7S/c1-35-31-65-44(36(2)48(35)77-6)33-70-32-38(47-49(58)66-51(64)67-50(47)70)18-13-14-24-55(69(5)53(74)75,34-68(4)52(72)73)40-19-20-41-39(30-40)29-37(46-42(41)23-26-54(3)43(46)21-22-45(54)71)17-12-10-8-7-9-11-15-27-78(76)28-16-25-56(59,60)57(61,62)63/h19-20,30-32,37,42-43,45-46,71H,7-12,14-17,21-29,33-34H2,1-6H3,(H,72,73)(H,74,75)(H2,64,66,67)/t37-,42-,43+,45+,46-,54+,55?,78?/m1/s1
InChIKeyZFDFIYMTESFXCB-SCHXMJHBSA-N
MW1132.78 g/mol
LogP12.27
Rot. Bonds23

About [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid

[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid (PubChem CID 155057435) has the molecular formula C57H75ClF5N7O7S and a molecular weight of 1132.78 g/mol. Its IUPAC name is [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid
PubChem CID155057435
Molecular FormulaC57H75ClF5N7O7S
Molecular Weight1132.78 g/mol
Exact Mass1131.51
IUPAC Name[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid
SMILESCOc1c(C)cnc(Cn2cc(C#CCCC(CN(C)C(=O)O)(c3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)N(C)C(=O)O)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C57H75ClF5N7O7S/c1-35-31-65-44(36(2)48(35)77-6)33-70-32-38(47-49(58)66-51(64)67-50(47)70)18-13-14-24-55(69(5)53(74)75,34-68(4)52(72)73)40-19-20-41-39(30-40)29-37(46-42(41)23-26-54(3)43(46)21-22-45(54)71)17-12-10-8-7-9-11-15-27-78(76)28-16-25-56(59,60)57(61,62)63/h19-20,30-32,37,42-43,45-46,71H,7-12,14-17,21-29,33-34H2,1-6H3,(H,72,73)(H,74,75)(H2,64,66,67)/t37-,42-,43+,45+,46-,54+,55?,78?/m1/s1
InChIKeyZFDFIYMTESFXCB-SCHXMJHBSA-N
XLogP12.27
TPSA197.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.78
LogP ≤ 512.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid (CID 155057435) is [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid is COc1c(C)cnc(Cn2cc(C#CCCC(CN(C)C(=O)O)(c3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)N(C)C(=O)O)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid?
The InChIKey is ZFDFIYMTESFXCB-SCHXMJHBSA-N. The full InChI is InChI=1S/C57H75ClF5N7O7S/c1-35-31-65-44(36(2)48(35)77-6)33-70-32-38(47-49(58)66-51(64)67-50(47)70)18-13-14-24-55(69(5)53(74)75,34-68(4)52(72)73)40-19-20-41-39(30-40)29-37(46-42(41)23-26-54(3)43(46)21-22-45(54)71)17-12-10-8-7-9-11-15-27-78(76)28-16-25-56(59,60)57(61,62)63/h19-20,30-32,37,42-43,45-46,71H,7-12,14-17,21-29,33-34H2,1-6H3,(H,72,73)(H,74,75)(H2,64,66,67)/t37-,42-,43+,45+,46-,54+,55?,78?/m1/s1.
What are the key properties of [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid?
[6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid has a molecular weight of 1132.78 g/mol, XLogP of 12.27, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1-[carboxy(methyl)amino]-2-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]hex-5-yn-2-yl]-methylcarbamic acid is sourced from PubChem (CID 155057435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).