4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate

C56H66ClN7O9 — CID 123739096

IUPAC4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate
SMILESCCc1c2c(nc3ccc(O)cc13)C(C)=CC1=C(COC(=O)C1(CC)OC(=O)N(C)CCC(C)C(CC)C(=O)OCCC#Cc1cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c13)C(=O)CCCCC2
InChIInChI=1S/C56H66ClN7O9/c1-10-38(52(67)71-25-17-16-18-36-29-64(51-47(36)50(57)61-54(58)62-51)30-45-35(7)49(70-9)34(6)28-59-45)32(4)23-24-63(8)55(69)73-56(12-3)43-26-33(5)48-40(39(11-2)41-27-37(65)21-22-44(41)60-48)19-14-13-15-20-46(66)42(43)31-72-53(56)68/h21-22,26-29,32,38,65H,10-15,17,19-20,23-25,30-31H2,1-9H3,(H2,58,61,62)
InChIKeyHROWBOBEEACWAA-UHFFFAOYSA-N
MW1016.64 g/mol
LogP9.75
Rot. Bonds14

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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate

4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate (PubChem CID 123739096) has the molecular formula C56H66ClN7O9 and a molecular weight of 1016.64 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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate.

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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate
PubChem CID123739096
Molecular FormulaC56H66ClN7O9
Molecular Weight1016.64 g/mol
Exact Mass1015.46
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate
SMILESCCc1c2c(nc3ccc(O)cc13)C(C)=CC1=C(COC(=O)C1(CC)OC(=O)N(C)CCC(C)C(CC)C(=O)OCCC#Cc1cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c13)C(=O)CCCCC2
InChIInChI=1S/C56H66ClN7O9/c1-10-38(52(67)71-25-17-16-18-36-29-64(51-47(36)50(57)61-54(58)62-51)30-45-35(7)49(70-9)34(6)28-59-45)32(4)23-24-63(8)55(69)73-56(12-3)43-26-33(5)48-40(39(11-2)41-27-37(65)21-22-44(41)60-48)19-14-13-15-20-46(66)42(43)31-72-53(56)68/h21-22,26-29,32,38,65H,10-15,17,19-20,23-25,30-31H2,1-9H3,(H2,58,61,62)
InChIKeyHROWBOBEEACWAA-UHFFFAOYSA-N
XLogP9.75
TPSA211.18 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.64
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate 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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate?
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate (CID 123739096) 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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate.
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate?
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate is CCc1c2c(nc3ccc(O)cc13)C(C)=CC1=C(COC(=O)C1(CC)OC(=O)N(C)CCC(C)C(CC)C(=O)OCCC#Cc1cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c13)C(=O)CCCCC2.
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate?
The InChIKey is HROWBOBEEACWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66ClN7O9/c1-10-38(52(67)71-25-17-16-18-36-29-64(51-47(36)50(57)61-54(58)62-51)30-45-35(7)49(70-9)34(6)28-59-45)32(4)23-24-63(8)55(69)73-56(12-3)43-26-33(5)48-40(39(11-2)41-27-37(65)21-22-44(41)60-48)19-14-13-15-20-46(66)42(43)31-72-53(56)68/h21-22,26-29,32,38,65H,10-15,17,19-20,23-25,30-31H2,1-9H3,(H2,58,61,62).
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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate?
4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate has a molecular weight of 1016.64 g/mol, XLogP of 9.75, 14 rotatable bonds, 2 hydrogen bond donors, and 15 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 5-[(5,17-diethyl-20-hydroxy-2-methyl-6,10-dioxo-7-oxa-24-azatetracyclo[14.8.0.04,9.018,23]tetracosa-1(24),2,4(9),16,18(23),19,21-heptaen-5-yl)oxycarbonyl-methylamino]-2-ethyl-3-methylpentanoate is sourced from PubChem (CID 123739096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).