4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide

C32H33N9O3 — CID 86764627

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C32H33N9O3/c1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3/h6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b10-7+
InChIKeyARTDLEPIYGKVDY-JXMROGBWSA-N
MW591.68 g/mol
LogP3.44
Rot. Bonds9

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide (PubChem CID 86764627) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide
PubChem CID86764627
Molecular FormulaC32H33N9O3
Molecular Weight591.68 g/mol
Exact Mass591.27
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C32H33N9O3/c1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3/h6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b10-7+
InChIKeyARTDLEPIYGKVDY-JXMROGBWSA-N
XLogP3.44
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide 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 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide (CID 86764627) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide is CCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The InChIKey is ARTDLEPIYGKVDY-JXMROGBWSA-N. The full InChI is InChI=1S/C32H33N9O3/c1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3/h6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b10-7+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide has a molecular weight of 591.68 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide is sourced from PubChem (CID 86764627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).