(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C24H27N7O2 — CID 118525164

IUPAC(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1
InChIInChI=1S/C24H27N7O2/c1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19/h3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29)/b11-6+
InChIKeyMFAAEYNUMXTVMR-IZZDOVSWSA-N
MW445.53 g/mol
LogP1.91
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525164) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525164
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1
InChIInChI=1S/C24H27N7O2/c1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19/h3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29)/b11-6+
InChIKeyMFAAEYNUMXTVMR-IZZDOVSWSA-N
XLogP1.91
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one 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)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525164) is (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is MFAAEYNUMXTVMR-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19/h3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29)/b11-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 445.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).