7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one

C20H20FN5O3 — CID 156542816

IUPAC7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)ccc23)CC1
InChIInChI=1S/C20H20FN5O3/c1-2-16(28)24-8-10-25(11-9-24)19-13-6-7-26(20(29)17(13)22-12-23-19)18-14(21)4-3-5-15(18)27/h2-7,12,16,27-28H,1,8-11H2
InChIKeyYENKKMIBCSWBHB-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.25
Rot. Bonds4

About 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one

7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one (PubChem CID 156542816) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
PubChem CID156542816
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)ccc23)CC1
InChIInChI=1S/C20H20FN5O3/c1-2-16(28)24-8-10-25(11-9-24)19-13-6-7-26(20(29)17(13)22-12-23-19)18-14(21)4-3-5-15(18)27/h2-7,12,16,27-28H,1,8-11H2
InChIKeyYENKKMIBCSWBHB-UHFFFAOYSA-N
XLogP1.25
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
CID 163881962
1-[4-[6-chloro-7-(5-cyclopropyl-2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-ol
CID 123719346
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
8-(8-fluoroquinazolin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 154740101
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 157072301
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387
2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159320896
1-(2-fluoro-6-hydroxyphenyl)-9-(1-prop-2-enoylazetidin-3-yl)purin-6-one
CID 135272457
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one (CID 156542816) is 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one is C=CC(O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)ccc23)CC1.
What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is YENKKMIBCSWBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-2-16(28)24-8-10-25(11-9-24)19-13-6-7-26(20(29)17(13)22-12-23-19)18-14(21)4-3-5-15(18)27/h2-7,12,16,27-28H,1,8-11H2.
What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one?
7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 397.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-hydroxyphenyl)-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 156542816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).