4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide

C31H30FN9O3 — CID 86764300

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)ncc1F
InChIInChI=1S/C31H30FN9O3/c1-19-15-25(34-17-24(19)32)37-30(43)20-10-12-21(13-11-20)40-27-28(33)35-18-36-29(27)41(31(40)44)23-8-5-7-22(16-23)39(4)26(42)9-6-14-38(2)3/h5-13,15-18H,14H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b9-6+
InChIKeyQIJQCPRJHDXPHX-RMKNXTFCSA-N
MW595.64 g/mol
LogP3.33
Rot. Bonds8

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide (PubChem CID 86764300) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide
PubChem CID86764300
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)ncc1F
InChIInChI=1S/C31H30FN9O3/c1-19-15-25(34-17-24(19)32)37-30(43)20-10-12-21(13-11-20)40-27-28(33)35-18-36-29(27)41(31(40)44)23-8-5-7-22(16-23)39(4)26(42)9-6-14-38(2)3/h5-13,15-18H,14H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b9-6+
InChIKeyQIJQCPRJHDXPHX-RMKNXTFCSA-N
XLogP3.33
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 53.33
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-(5-fluoro-4-methyl-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-(5-fluoro-4-methyl-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-(5-fluoro-4-methyl-2-pyridinyl)benzamide (CID 86764300) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-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-(5-fluoro-4-methyl-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-(5-fluoro-4-methyl-2-pyridinyl)benzamide is Cc1cc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)ncc1F.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide?
The InChIKey is QIJQCPRJHDXPHX-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-19-15-25(34-17-24(19)32)37-30(43)20-10-12-21(13-11-20)40-27-28(33)35-18-36-29(27)41(31(40)44)23-8-5-7-22(16-23)39(4)26(42)9-6-14-38(2)3/h5-13,15-18H,14H2,1-4H3,(H2,33,35,36)(H,34,37,43)/b9-6+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide has a molecular weight of 595.64 g/mol, XLogP of 3.33, 8 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-(5-fluoro-4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 86764300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).