(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).