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

C23H22ClN7O2 — CID 71666598

IUPAC(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C23H22ClN7O2/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27)/b7-4+
InChIKeyCGMYRSLPTUIRNW-QPJJXVBHSA-N
MW463.93 g/mol
LogP2.86
Rot. Bonds6

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

(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71666598) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID71666598
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C23H22ClN7O2/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27)/b7-4+
InChIKeyCGMYRSLPTUIRNW-QPJJXVBHSA-N
XLogP2.86
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.86
H-Bond Donors ≤ 52
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)but-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 71666598) is (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-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)but-2-enamide?
The InChIKey is CGMYRSLPTUIRNW-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27)/b7-4+.
What are the key properties of (E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 463.93 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 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)but-2-enamide is sourced from PubChem (CID 71666598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).