1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one

C26H25FN8O2 — CID 118573065

IUPAC1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one
SMILESCC(c1cc2ccccn2c1N1CCN(C)CC1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H25FN8O2/c1-15(20-12-18-5-3-4-6-33(18)26(20)34-8-7-32(2)13-21(34)37)35-25-22(24(28)29-14-30-25)23(31-35)16-9-17(27)11-19(36)10-16/h3-6,9-12,14-15,36H,7-8,13H2,1-2H3,(H2,28,29,30)
InChIKeyQCOWWVUQLLHHDY-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.06
Rot. Bonds4

About 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one

1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one (PubChem CID 118573065) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one
PubChem CID118573065
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one
SMILESCC(c1cc2ccccn2c1N1CCN(C)CC1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C26H25FN8O2/c1-15(20-12-18-5-3-4-6-33(18)26(20)34-8-7-32(2)13-21(34)37)35-25-22(24(28)29-14-30-25)23(31-35)16-9-17(27)11-19(36)10-16/h3-6,9-12,14-15,36H,7-8,13H2,1-2H3,(H2,28,29,30)
InChIKeyQCOWWVUQLLHHDY-UHFFFAOYSA-N
XLogP3.06
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one (CID 118573065) is 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one is CC(c1cc2ccccn2c1N1CCN(C)CC1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one?
The InChIKey is QCOWWVUQLLHHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15(20-12-18-5-3-4-6-33(18)26(20)34-8-7-32(2)13-21(34)37)35-25-22(24(28)29-14-30-25)23(31-35)16-9-17(27)11-19(36)10-16/h3-6,9-12,14-15,36H,7-8,13H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one?
1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one has a molecular weight of 500.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-4-methylpiperazin-2-one is sourced from PubChem (CID 118573065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).