6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane

C69H88Cl2N20O7 — CID 161228724

IUPAC6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane
SMILESC.C.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C
InChIInChI=1S/C23H27ClN6O2.C23H29N7O3.C21H24ClN7O2.2CH4/c1-3-4-5-19(31)28(2)16-10-12-18(13-11-16)30-22-20(21(25)26-14-27-22)29(23(30)32)17-8-6-15(24)7-9-17;1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;;/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);2*1H4/b5-4+;6-5+;4-3+;;
InChIKeyUYLVTKJLBWFQSV-QAWXVIBRSA-N
MW1380.50 g/mol
LogP8.08
Rot. Bonds16

About 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane

6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane (PubChem CID 161228724) has the molecular formula C69H88Cl2N20O7 and a molecular weight of 1380.50 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane
PubChem CID161228724
Molecular FormulaC69H88Cl2N20O7
Molecular Weight1380.50 g/mol
Exact Mass1378.65
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane
SMILESC.C.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C
InChIInChI=1S/C23H27ClN6O2.C23H29N7O3.C21H24ClN7O2.2CH4/c1-3-4-5-19(31)28(2)16-10-12-18(13-11-16)30-22-20(21(25)26-14-27-22)29(23(30)32)17-8-6-15(24)7-9-17;1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;;/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);2*1H4/b5-4+;6-5+;4-3+;;
InChIKeyUYLVTKJLBWFQSV-QAWXVIBRSA-N
XLogP8.08
TPSA312.83 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.50
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane with MolForge

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Related Compounds

(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71666886
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 162187950
1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78057055
(E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256249
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256231
6-amino-7-[4-(4-methoxyphenoxy)-3-methylphenyl]-9-(1-piperidin-4-ylpiperidin-4-yl)purin-8-one;hydrochloride
CID 175992190
(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-chlorophenyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 163626071
3-[6-amino-7-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylic acid
CID 135312048

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane (CID 161228724) is 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane is C.C.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CN(C)C/C=C/C(=O)N1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.COc1cc(-n2c(=O)n(C3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane?
The InChIKey is UYLVTKJLBWFQSV-QAWXVIBRSA-N. The full InChI is InChI=1S/C23H27ClN6O2.C23H29N7O3.C21H24ClN7O2.2CH4/c1-3-4-5-19(31)28(2)16-10-12-18(13-11-16)30-22-20(21(25)26-14-27-22)29(23(30)32)17-8-6-15(24)7-9-17;1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;;/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);2*1H4/b5-4+;6-5+;4-3+;;.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane?
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane has a molecular weight of 1380.50 g/mol, XLogP of 8.08, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;6-amino-9-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(3-methoxy-4-methylphenyl)purin-8-one;methane is sourced from PubChem (CID 161228724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).