(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide

C66H64Cl3N19O6 — CID 159200175

IUPAC(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CC/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C23H27ClN6O2.C22H20ClN7O2.C21H17ClN6O2/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;1-3-4-5-18(31)28(2)17-11-10-16(12-25-17)30-21-19(20(24)26-13-27-21)29(22(30)32)15-8-6-14(23)7-9-15;1-3-17(29)26(2)15-5-4-6-16(11-15)28-20-18(19(23)24-12-25-20)27(21(28)30)14-9-7-13(22)8-10-14/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);4-13H,3H2,1-2H3,(H2,24,26,27);3-12H,1H2,2H3,(H2,23,24,25)/b2*5-4+;
InChIKeyKPELMMJHODNOAJ-WDTNTSJCSA-N
MW1325.72 g/mol
LogP9.81
Rot. Bonds14

About (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide

(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide (PubChem CID 159200175) has the molecular formula C66H64Cl3N19O6 and a molecular weight of 1325.72 g/mol. Its IUPAC name is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
PubChem CID159200175
Molecular FormulaC66H64Cl3N19O6
Molecular Weight1325.72 g/mol
Exact Mass1323.44
IUPAC Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CC/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C23H27ClN6O2.C22H20ClN7O2.C21H17ClN6O2/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;1-3-4-5-18(31)28(2)17-11-10-16(12-25-17)30-21-19(20(24)26-13-27-21)29(22(30)32)15-8-6-14(23)7-9-15;1-3-17(29)26(2)15-5-4-6-16(11-15)28-20-18(19(23)24-12-25-20)27(21(28)30)14-9-7-13(22)8-10-14/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);4-13H,3H2,1-2H3,(H2,24,26,27);3-12H,1H2,2H3,(H2,23,24,25)/b2*5-4+;
InChIKeyKPELMMJHODNOAJ-WDTNTSJCSA-N
XLogP9.81
TPSA310.01 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.72
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide with MolForge

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Related Compounds

(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71667017
N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 78145194
(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
CID 89716239
6-amino-7-(4-chlorophenyl)-9-[1-[(E)-4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89716250
(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-methylidenepurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide
CID 117784058
6-Amino-7-(4-chlorophenyl)-9-[1-[4-[methyl(pyridin-2-yl)amino]but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 123948915
1-[5-Amino-7-chloro-3-(cyclohexylamino)-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-5,7-dimethyl-2-pyridin-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;dichloride
CID 142092841
6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
CID 157078383
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;prop-2-enoyl chloride
CID 157246561
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl chloride
CID 157254187
bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine
CID 157462355
bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine;methane
CID 157669377

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide?
The IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide (CID 159200175) is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide?
The canonical SMILES for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide is C=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.CC/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)cn1.
What is the InChIKey of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide?
The InChIKey is KPELMMJHODNOAJ-WDTNTSJCSA-N. The full InChI is InChI=1S/C23H27ClN6O2.C22H20ClN7O2.C21H17ClN6O2/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;1-3-4-5-18(31)28(2)17-11-10-16(12-25-17)30-21-19(20(24)26-13-27-21)29(22(30)32)15-8-6-14(23)7-9-15;1-3-17(29)26(2)15-5-4-6-16(11-15)28-20-18(19(23)24-12-25-20)27(21(28)30)14-9-7-13(22)8-10-14/h4-9,14,16,18H,3,10-13H2,1-2H3,(H2,25,26,27);4-13H,3H2,1-2H3,(H2,24,26,27);3-12H,1H2,2H3,(H2,23,24,25)/b2*5-4+;.
What are the key properties of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide?
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide has a molecular weight of 1325.72 g/mol, XLogP of 9.81, 14 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-N-methylpent-2-enamide;N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide;(E)-N-[5-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]-2-pyridinyl]-N-methylpent-2-enamide is sourced from PubChem (CID 159200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).