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

C26H29N7O3 — CID 118525041

IUPAC(E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1
InChIInChI=1S/C26H29N7O3/c34-23(9-4-11-32-13-16-35-17-14-32)33-12-10-20(18-33)29-25-24-26(28-19-27-25)31-22(30-24)8-5-15-36-21-6-2-1-3-7-21/h1-4,6-7,9,19-20H,10-18H2,(H2,27,28,29,30,31)/b9-4+
InChIKeyQGGLKNWTOYWEDG-RUDMXATFSA-N
MW487.56 g/mol
LogP1.68
Rot. Bonds7

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

(E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525041) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-4-morpholin-4-yl-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-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525041
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1
InChIInChI=1S/C26H29N7O3/c34-23(9-4-11-32-13-16-35-17-14-32)33-12-10-20(18-33)29-25-24-26(28-19-27-25)31-22(30-24)8-5-15-36-21-6-2-1-3-7-21/h1-4,6-7,9,19-20H,10-18H2,(H2,27,28,29,30,31)/b9-4+
InChIKeyQGGLKNWTOYWEDG-RUDMXATFSA-N
XLogP1.68
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 158464690
1-[(3R)-3-[[8-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525153
1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine
CID 118525139
1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123558657
4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 123713789
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073283
1-[3-[[8-[3-(2-fluorophenoxy)propyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073281
1-[3-[[8-[4-(2,6-difluorophenoxy)but-2-en-2-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123244855
1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123892432

Frequently Asked Questions

What is the IUPAC name of (E)-4-morpholin-4-yl-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-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525041) is (E)-4-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.
What is the InChIKey of (E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is QGGLKNWTOYWEDG-RUDMXATFSA-N. The full InChI is InChI=1S/C26H29N7O3/c34-23(9-4-11-32-13-16-35-17-14-32)33-12-10-20(18-33)29-25-24-26(28-19-27-25)31-22(30-24)8-5-15-36-21-6-2-1-3-7-21/h1-4,6-7,9,19-20H,10-18H2,(H2,27,28,29,30,31)/b9-4+.
What are the key properties of (E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-morpholin-4-yl-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 487.56 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-morpholin-4-yl-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 118525041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).