2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one

C29H21F2N5O2 — CID 118630945

IUPAC2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C29H21F2N5O2/c1-16(23-12-21-8-7-19(30)13-36(21)29(38)25(23)17-5-3-2-4-6-17)35-14-24(18-9-20(31)11-22(37)10-18)26-27(32)33-15-34-28(26)35/h2-16,37H,1H3,(H2,32,33,34)
InChIKeyWFIKHCAXYZDOMA-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.55
Rot. Bonds4

About 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one

2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one (PubChem CID 118630945) has the molecular formula C29H21F2N5O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
PubChem CID118630945
Molecular FormulaC29H21F2N5O2
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C29H21F2N5O2/c1-16(23-12-21-8-7-19(30)13-36(21)29(38)25(23)17-5-3-2-4-6-17)35-14-24(18-9-20(31)11-22(37)10-18)26-27(32)33-15-34-28(26)35/h2-16,37H,1H3,(H2,32,33,34)
InChIKeyWFIKHCAXYZDOMA-UHFFFAOYSA-N
XLogP5.55
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660
2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 136959659
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
CID 129147459
CID 118630892
CID 118630892
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-7-fluoroquinolizin-4-one
CID 140786722
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
(S)-4-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)-2-methylpentane-2-sulfinamide
CID 140786719
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
CID 122621160
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731141
(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The IUPAC name of 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one (CID 118630945) is 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one.
What is the SMILES notation for 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The canonical SMILES for 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one is CC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1cc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
The InChIKey is WFIKHCAXYZDOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O2/c1-16(23-12-21-8-7-19(30)13-36(21)29(38)25(23)17-5-3-2-4-6-17)35-14-24(18-9-20(31)11-22(37)10-18)26-27(32)33-15-34-28(26)35/h2-16,37H,1H3,(H2,32,33,34).
What are the key properties of 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one?
2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one has a molecular weight of 509.52 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-5-(3-fluoro-5-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one is sourced from PubChem (CID 118630945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).