1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H21ClN6O2 — CID 129073283

IUPAC1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(/C=C/COc4ccccc4Cl)[nH]c23)C1
InChIInChI=1S/C21H21ClN6O2/c1-2-18(29)28-10-9-14(12-28)25-20-19-21(24-13-23-20)27-17(26-19)8-5-11-30-16-7-4-3-6-15(16)22/h2-8,13-14H,1,9-12H2,(H2,23,24,25,26,27)/b8-5+
InChIKeyGGLOMEBPOPZCMV-VMPITWQZSA-N
MW424.89 g/mol
LogP3.30
Rot. Bonds7

About 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 129073283) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID129073283
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(/C=C/COc4ccccc4Cl)[nH]c23)C1
InChIInChI=1S/C21H21ClN6O2/c1-2-18(29)28-10-9-14(12-28)25-20-19-21(24-13-23-20)27-17(26-19)8-5-11-30-16-7-4-3-6-15(16)22/h2-8,13-14H,1,9-12H2,(H2,23,24,25,26,27)/b8-5+
InChIKeyGGLOMEBPOPZCMV-VMPITWQZSA-N
XLogP3.30
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[8-[3-(2-fluorophenoxy)propyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073281
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-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123892432
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-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
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
1-[3-[[6-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525086
(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
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
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
(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
1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525061

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3nc(/C=C/COc4ccccc4Cl)[nH]c23)C1.
What is the InChIKey of 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GGLOMEBPOPZCMV-VMPITWQZSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-2-18(29)28-10-9-14(12-28)25-20-19-21(24-13-23-20)27-17(26-19)8-5-11-30-16-7-4-3-6-15(16)22/h2-8,13-14H,1,9-12H2,(H2,23,24,25,26,27)/b8-5+.
What are the key properties of 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.89 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-[(E)-3-(2-chlorophenoxy)prop-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129073283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).