2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile

C27H19FN8O — CID 118573047

IUPAC2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile
SMILESCC(c1c(C#N)c2ccccn2c1-c1ccccn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19FN8O/c1-15(22-19(13-29)21-7-3-5-9-35(21)25(22)20-6-2-4-8-31-20)36-27-23(26(30)32-14-33-27)24(34-36)16-10-17(28)12-18(37)11-16/h2-12,14-15,37H,1H3,(H2,30,32,33)
InChIKeyUXEDXFZCKRXEGH-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.72
Rot. Bonds4

About 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile

2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile (PubChem CID 118573047) has the molecular formula C27H19FN8O and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile
PubChem CID118573047
Molecular FormulaC27H19FN8O
Molecular Weight490.50 g/mol
Exact Mass490.17
IUPAC Name2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile
SMILESCC(c1c(C#N)c2ccccn2c1-c1ccccn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C27H19FN8O/c1-15(22-19(13-29)21-7-3-5-9-35(21)25(22)20-6-2-4-8-31-20)36-27-23(26(30)32-14-33-27)24(34-36)16-10-17(28)12-18(37)11-16/h2-12,14-15,37H,1H3,(H2,30,32,33)
InChIKeyUXEDXFZCKRXEGH-UHFFFAOYSA-N
XLogP4.72
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile (CID 118573047) is 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile is CC(c1c(C#N)c2ccccn2c1-c1ccccn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile?
The InChIKey is UXEDXFZCKRXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN8O/c1-15(22-19(13-29)21-7-3-5-9-35(21)25(22)20-6-2-4-8-31-20)36-27-23(26(30)32-14-33-27)24(34-36)16-10-17(28)12-18(37)11-16/h2-12,14-15,37H,1H3,(H2,30,32,33).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile?
2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile has a molecular weight of 490.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile is sourced from PubChem (CID 118573047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).