1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one

C17H14FN5O3 — CID 135272457

IUPAC1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one
SMILESC=CC(=O)N1CC(n2cnc3c(=O)n(-c4c(O)cccc4F)cnc32)C1
InChIInChI=1S/C17H14FN5O3/c1-2-13(25)21-6-10(7-21)22-8-19-14-16(22)20-9-23(17(14)26)15-11(18)4-3-5-12(15)24/h2-5,8-10,24H,1,6-7H2
InChIKeyIMXCFPLMBUIOCD-UHFFFAOYSA-N
MW355.33 g/mol
LogP1.00
Rot. Bonds3

About 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one

1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one (PubChem CID 135272457) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one.

Molecular Properties

Compound Name1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one
PubChem CID135272457
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Name1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one
SMILESC=CC(=O)N1CC(n2cnc3c(=O)n(-c4c(O)cccc4F)cnc32)C1
InChIInChI=1S/C17H14FN5O3/c1-2-13(25)21-6-10(7-21)22-8-19-14-16(22)20-9-23(17(14)26)15-11(18)4-3-5-12(15)24/h2-5,8-10,24H,1,6-7H2
InChIKeyIMXCFPLMBUIOCD-UHFFFAOYSA-N
XLogP1.00
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280348
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
CID 126496447
5-(5-methyl-1H-indazol-4-yl)-1-(1-prop-2-enoylazetidin-3-yl)imidazo[4,5-c]pyridin-4-one
CID 135272455
1-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 175837634
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
CID 176996988
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
CID 158127926
1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420912
7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
CID 156542816
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159339570
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The IUPAC name of 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one (CID 135272457) is 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one.
What is the SMILES notation for 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The canonical SMILES for 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one is C=CC(=O)N1CC(n2cnc3c(=O)n(-c4c(O)cccc4F)cnc32)C1.
What is the InChIKey of 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
The InChIKey is IMXCFPLMBUIOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-2-13(25)21-6-10(7-21)22-8-19-14-16(22)20-9-23(17(14)26)15-11(18)4-3-5-12(15)24/h2-5,8-10,24H,1,6-7H2.
What are the key properties of 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one?
1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one has a molecular weight of 355.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one is sourced from PubChem (CID 135272457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).