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

C27H20FN7O2 — CID 136959659

IUPAC2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2ccc(=O)[nH]c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O2/c1-15(35-26-23(25(29)31-14-32-26)24(33-35)17-7-10-21(36)30-12-17)20-11-19-9-8-18(28)13-34(19)27(37)22(20)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,36)(H2,29,31,32)
InChIKeyNGJKCAKUWHFQHC-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.79
Rot. Bonds4

About 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

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 (PubChem CID 136959659) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
PubChem CID136959659
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name2-[1-[4-amino-3-(6-oxo-1H-pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
SMILESCC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2ccc(=O)[nH]c2)c2c(N)ncnc21
InChIInChI=1S/C27H20FN7O2/c1-15(35-26-23(25(29)31-14-32-26)24(33-35)17-7-10-21(36)30-12-17)20-11-19-9-8-18(28)13-34(19)27(37)22(20)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,36)(H2,29,31,32)
InChIKeyNGJKCAKUWHFQHC-UHFFFAOYSA-N
XLogP3.79
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
CID 118630892
CID 118630892
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
1-[1-[4-amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-phenylquinolizin-4-one
CID 141471396
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]propyl]-7-fluoro-3-phenylquinolizin-4-one
CID 140786700
2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731134
5-[4-amino-1-[1-(1-oxo-4-phenylisochromen-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrimidin-2-one
CID 136992613
3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118573005
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-chloro-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146420775
2-[(1S)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(2-methoxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;methane
CID 164962281
7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857045
5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
CID 146421346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc2ccc(F)cn2c(=O)c1-c1ccccc1)n1nc(-c2ccc(=O)[nH]c2)c2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is NGJKCAKUWHFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15(35-26-23(25(29)31-14-32-26)24(33-35)17-7-10-21(36)30-12-17)20-11-19-9-8-18(28)13-34(19)27(37)22(20)16-5-3-2-4-6-16/h2-15H,1H3,(H,30,36)(H2,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 493.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).