3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C26H21FN8 — CID 118573005

IUPAC3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(N)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H21FN8/c1-15(20-13-19-6-3-5-9-34(19)24(20)21-7-2-4-8-30-21)35-26-22(25(29)31-14-32-26)23(33-35)16-10-17(27)12-18(28)11-16/h2-15H,28H2,1H3,(H2,29,31,32)
InChIKeyCOMUSWOGQAUQHZ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.72
Rot. Bonds4

About 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118573005) has the molecular formula C26H21FN8 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118573005
Molecular FormulaC26H21FN8
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(N)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H21FN8/c1-15(20-13-19-6-3-5-9-34(19)24(20)21-7-2-4-8-30-21)35-26-22(25(29)31-14-32-26)23(33-35)16-10-17(27)12-18(28)11-16/h2-15H,28H2,1H3,(H2,29,31,32)
InChIKeyCOMUSWOGQAUQHZ-UHFFFAOYSA-N
XLogP4.72
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118573005) is 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(c1cc2ccccn2c1-c1ccccn1)n1nc(-c2cc(N)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is COMUSWOGQAUQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8/c1-15(20-13-19-6-3-5-9-34(19)24(20)21-7-2-4-8-30-21)35-26-22(25(29)31-14-32-26)23(33-35)16-10-17(27)12-18(28)11-16/h2-15H,28H2,1H3,(H2,29,31,32).
What are the key properties of 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 464.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-fluorophenyl)-1-[1-(3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118573005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).