1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H18F2N6O2 — CID 118525162

IUPAC1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C#CCOc4cccc(F)c4F)[nH]c23)C1
InChIInChI=1S/C21H18F2N6O2/c1-2-17(30)29-9-8-13(11-29)26-20-19-21(25-12-24-20)28-16(27-19)7-4-10-31-15-6-3-5-14(22)18(15)23/h2-3,5-6,12-13H,1,8-11H2,(H2,24,25,26,27,28)
InChIKeyZJPNCVQDILIQLQ-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.26
Rot. Bonds5

About 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118525162) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118525162
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C#CCOc4cccc(F)c4F)[nH]c23)C1
InChIInChI=1S/C21H18F2N6O2/c1-2-17(30)29-9-8-13(11-29)26-20-19-21(25-12-24-20)28-16(27-19)7-4-10-31-15-6-3-5-14(22)18(15)23/h2-3,5-6,12-13H,1,8-11H2,(H2,24,25,26,27,28)
InChIKeyZJPNCVQDILIQLQ-UHFFFAOYSA-N
XLogP2.26
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-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-[3-[[8-[3-(2-fluorophenoxy)propyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073281
(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-[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
(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-[[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-[[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
6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 144964254
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
8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine
CID 118525139

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3nc(C#CCOc4cccc(F)c4F)[nH]c23)C1.
What is the InChIKey of 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZJPNCVQDILIQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-2-17(30)29-9-8-13(11-29)26-20-19-21(25-12-24-20)28-16(27-19)7-4-10-31-15-6-3-5-14(22)18(15)23/h2-3,5-6,12-13H,1,8-11H2,(H2,24,25,26,27,28).
What are the key properties of 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118525162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).