9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide

C61H73N13O10 — CID 123774294

IUPAC9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide
SMILESCOCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)nc(CCCC(C)CCC=CC(=O)N(C)c4cc(-n5c(=O)n(-c6ccc(C)c(OC)c6)c6c(N)ncnc65)ccc4OCCOC)nc32)cc1NC(=O)C=CCN(C)C
InChIInChI=1S/C61H73N13O10/c1-38(15-11-12-19-53(76)70(6)46-34-42(25-27-48(46)84-32-30-80-8)73-58-54(56(62)64-37-65-58)71(60(73)77)43-22-20-39(2)49(35-43)81-9)16-13-17-51-67-57(63)55-59(68-51)74(61(78)72(55)44-23-21-40(3)50(36-44)82-10)41-24-26-47(83-31-29-79-7)45(33-41)66-52(75)18-14-28-69(4)5/h12,14,18-27,33-38H,11,13,15-17,28-32H2,1-10H3,(H,66,75)(H2,62,64,65)(H2,63,67,68)
InChIKeyVWBMSINIWBVSHW-UHFFFAOYSA-N
MW1148.34 g/mol
LogP7.32
Rot. Bonds27

About 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide

9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide (PubChem CID 123774294) has the molecular formula C61H73N13O10 and a molecular weight of 1148.34 g/mol. Its IUPAC name is 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide.

Molecular Properties

Compound Name9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide
PubChem CID123774294
Molecular FormulaC61H73N13O10
Molecular Weight1148.34 g/mol
Exact Mass1147.56
IUPAC Name9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide
SMILESCOCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)nc(CCCC(C)CCC=CC(=O)N(C)c4cc(-n5c(=O)n(-c6ccc(C)c(OC)c6)c6c(N)ncnc65)ccc4OCCOC)nc32)cc1NC(=O)C=CCN(C)C
InChIInChI=1S/C61H73N13O10/c1-38(15-11-12-19-53(76)70(6)46-34-42(25-27-48(46)84-32-30-80-8)73-58-54(56(62)64-37-65-58)71(60(73)77)43-22-20-39(2)49(35-43)81-9)16-13-17-51-67-57(63)55-59(68-51)74(61(78)72(55)44-23-21-40(3)50(36-44)82-10)41-24-26-47(83-31-29-79-7)45(33-41)66-52(75)18-14-28-69(4)5/h12,14,18-27,33-38H,11,13,15-17,28-32H2,1-10H3,(H,66,75)(H2,62,64,65)(H2,63,67,68)
InChIKeyVWBMSINIWBVSHW-UHFFFAOYSA-N
XLogP7.32
TPSA265.49 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.34
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide with MolForge

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Related Compounds

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylmethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341663
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[8-oxo-9-(4-propan-2-ylphenyl)-7H-purin-2-yl]amino]phenyl]prop-2-enamide
CID 145969947
N-[4-methoxy-2-morpholin-4-yl-5-[[8-oxo-9-(4-propan-2-ylphenyl)-7H-purin-2-yl]amino]phenyl]prop-2-enamide
CID 145970166
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130339763
N-[5-[[4-(5-cyclopropyl-2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 145057960
N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155136562
N-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(4-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155136580
N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide
CID 155136704
N-[2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155136996
N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155136997
N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155137114
N-[5-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide
CID 155137196

Frequently Asked Questions

What is the IUPAC name of 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide?
The IUPAC name of 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide (CID 123774294) is 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide.
What is the SMILES notation for 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide?
The canonical SMILES for 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide is COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)nc(CCCC(C)CCC=CC(=O)N(C)c4cc(-n5c(=O)n(-c6ccc(C)c(OC)c6)c6c(N)ncnc65)ccc4OCCOC)nc32)cc1NC(=O)C=CCN(C)C.
What is the InChIKey of 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide?
The InChIKey is VWBMSINIWBVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73N13O10/c1-38(15-11-12-19-53(76)70(6)46-34-42(25-27-48(46)84-32-30-80-8)73-58-54(56(62)64-37-65-58)71(60(73)77)43-22-20-39(2)49(35-43)81-9)16-13-17-51-67-57(63)55-59(68-51)74(61(78)72(55)44-23-21-40(3)50(36-44)82-10)41-24-26-47(83-31-29-79-7)45(33-41)66-52(75)18-14-28-69(4)5/h12,14,18-27,33-38H,11,13,15-17,28-32H2,1-10H3,(H,66,75)(H2,62,64,65)(H2,63,67,68).
What are the key properties of 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide?
9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide has a molecular weight of 1148.34 g/mol, XLogP of 7.32, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-amino-9-[3-[4-(dimethylamino)but-2-enoylamino]-4-(2-methoxyethoxy)phenyl]-7-(3-methoxy-4-methylphenyl)-8-oxopurin-2-yl]-N-[5-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]-2-(2-methoxyethoxy)phenyl]-N,6-dimethylnon-2-enamide is sourced from PubChem (CID 123774294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).