1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C22H21FN6O2 — CID 123892432

IUPAC1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C4=C(COc5ccccc5F)C4)[nH]c23)C1
InChIInChI=1S/C22H21FN6O2/c1-2-18(30)29-8-7-14(10-29)26-21-19-22(25-12-24-21)28-20(27-19)15-9-13(15)11-31-17-6-4-3-5-16(17)23/h2-6,12,14H,1,7-11H2,(H2,24,25,26,27,28)
InChIKeyXHCTYUFRJOTOGA-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.93
Rot. Bonds7

About 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123892432) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID123892432
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2ncnc3nc(C4=C(COc5ccccc5F)C4)[nH]c23)C1
InChIInChI=1S/C22H21FN6O2/c1-2-18(30)29-8-7-14(10-29)26-21-19-22(25-12-24-21)28-20(27-19)15-9-13(15)11-31-17-6-4-3-5-16(17)23/h2-6,12,14H,1,7-11H2,(H2,24,25,26,27,28)
InChIKeyXHCTYUFRJOTOGA-UHFFFAOYSA-N
XLogP2.93
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.93
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-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
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-[(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
(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-[2-(2-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525086
[(1R,2R)-2-fluorocyclopropyl]-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 118525072
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-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2ncnc3nc(C4=C(COc5ccccc5F)C4)[nH]c23)C1.
What is the InChIKey of 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XHCTYUFRJOTOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-2-18(30)29-8-7-14(10-29)26-21-19-22(25-12-24-21)28-20(27-19)15-9-13(15)11-31-17-6-4-3-5-16(17)23/h2-6,12,14H,1,7-11H2,(H2,24,25,26,27,28).
What are the key properties of 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 420.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-[2-[(2-fluorophenoxy)methyl]cyclopropen-1-yl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123892432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).