(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

C24H24ClN7O2 — CID 71666738

IUPAC(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H24ClN7O2/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)/b8-5+
InChIKeyZRQOOKICHFZIJM-VMPITWQZSA-N
MW477.96 g/mol
LogP2.89
Rot. Bonds6

About (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 71666738) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID71666738
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H24ClN7O2/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)/b8-5+
InChIKeyZRQOOKICHFZIJM-VMPITWQZSA-N
XLogP2.89
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 71666738) is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is ZRQOOKICHFZIJM-VMPITWQZSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)/b8-5+.
What are the key properties of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 477.96 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 71666738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).