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

C22H22F2N6O2 — CID 123244855

IUPAC1-[3-[[8-[4-(2,6-difluorophenoxy)but-2-en-2-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C(C)=CCOc4c(F)cccc4F)[nH]c23)C1
InChIInChI=1S/C22H22F2N6O2/c1-3-17(31)30-9-7-14(11-30)27-21-18-22(26-12-25-21)29-20(28-18)13(2)8-10-32-19-15(23)5-4-6-16(19)24/h3-6,8,12,14H,1,7,9-11H2,2H3,(H2,25,26,27,28,29)
InChIKeyQGMSZJYYDKRLBT-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.31
Rot. Bonds7

About 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

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 (PubChem CID 123244855) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[[8-[4-(2,6-difluorophenoxy)but-2-en-2-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID123244855
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name1-[3-[[8-[4-(2,6-difluorophenoxy)but-2-en-2-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C(C)=CCOc4c(F)cccc4F)[nH]c23)C1
InChIInChI=1S/C22H22F2N6O2/c1-3-17(31)30-9-7-14(11-30)27-21-18-22(26-12-25-21)29-20(28-18)13(2)8-10-32-19-15(23)5-4-6-16(19)24/h3-6,8,12,14H,1,7,9-11H2,2H3,(H2,25,26,27,28,29)
InChIKeyQGMSZJYYDKRLBT-UHFFFAOYSA-N
XLogP3.31
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.31
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-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
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-[(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-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
(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-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
CID 133366498
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(Nc2ncnc3nc(C(C)=CCOc4c(F)cccc4F)[nH]c23)C1.
What is the InChIKey of 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?
The InChIKey is QGMSZJYYDKRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-3-17(31)30-9-7-14(11-30)27-21-18-22(26-12-25-21)29-20(28-18)13(2)8-10-32-19-15(23)5-4-6-16(19)24/h3-6,8,12,14H,1,7,9-11H2,2H3,(H2,25,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 440.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123244855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).