(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide

C24H30ClN7O2 — CID 71666886

IUPAC(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H30ClN7O2/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4-9,15,17,19H,10-14H2,1-3H3,(H2,26,27,28)/b5-4+
InChIKeyFXWQYZKMBRWTHF-SNAWJCMRSA-N
MW484.00 g/mol
LogP2.88
Rot. Bonds6

About (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 71666886) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID71666886
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H30ClN7O2/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4-9,15,17,19H,10-14H2,1-3H3,(H2,26,27,28)/b5-4+
InChIKeyFXWQYZKMBRWTHF-SNAWJCMRSA-N
XLogP2.88
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
(E)-N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(ethyl)amino]-N-methylbut-2-enamide
CID 71263118
6-amino-7-(4-cyclopropyloxyphenyl)-9-[(2E,4E,9E)-11-(dimethylamino)-8-oxoundeca-2,4,9-trien-3-yl]purin-8-one
CID 163889522
N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
CID 78057026
(E)-N-[3-(6-amino-8-oxo-7-prop-1-en-2-ylpurin-9-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 144769617
N-[3-[4-amino-6-chloro-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 123635174
(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-(3-chlorophenoxy)phenyl]-9-[(3R)-3-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 118064034

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 71666886) is (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)C1CCC(n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is FXWQYZKMBRWTHF-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-29(2)14-4-5-20(33)30(3)17-10-12-19(13-11-17)32-23-21(22(26)27-15-28-23)31(24(32)34)18-8-6-16(25)7-9-18/h4-9,15,17,19H,10-14H2,1-3H3,(H2,26,27,28)/b5-4+.
What are the key properties of (E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]cyclohexyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 484.00 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 71666886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).