6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one

C32H33FN10O2 — CID 118573102

IUPAC6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESCC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H33FN10O2/c1-20(43-32-28(31(34)35-19-36-32)29(38-43)21-15-22(33)17-24(44)16-21)25-18-23-5-3-4-8-41(23)30(25)26-6-7-27(45)42(37-26)14-13-40-11-9-39(2)10-12-40/h3-8,15-20,44H,9-14H2,1-2H3,(H2,34,35,36)
InChIKeyYOXWCAWMADHVCQ-UHFFFAOYSA-N
MW608.68 g/mol
LogP3.25
Rot. Bonds7

About 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one

6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one (PubChem CID 118573102) has the molecular formula C32H33FN10O2 and a molecular weight of 608.68 g/mol. Its IUPAC name is 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one
PubChem CID118573102
Molecular FormulaC32H33FN10O2
Molecular Weight608.68 g/mol
Exact Mass608.28
IUPAC Name6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESCC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H33FN10O2/c1-20(43-32-28(31(34)35-19-36-32)29(38-43)21-15-22(33)17-24(44)16-21)25-18-23-5-3-4-8-41(23)30(25)26-6-7-27(45)42(37-26)14-13-40-11-9-39(2)10-12-40/h3-8,15-20,44H,9-14H2,1-2H3,(H2,34,35,36)
InChIKeyYOXWCAWMADHVCQ-UHFFFAOYSA-N
XLogP3.25
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one?
The IUPAC name of 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one (CID 118573102) is 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one is CC(c1cc2ccccn2c1-c1ccc(=O)n(CCN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one?
The InChIKey is YOXWCAWMADHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN10O2/c1-20(43-32-28(31(34)35-19-36-32)29(38-43)21-15-22(33)17-24(44)16-21)25-18-23-5-3-4-8-41(23)30(25)26-6-7-27(45)42(37-26)14-13-40-11-9-39(2)10-12-40/h3-8,15-20,44H,9-14H2,1-2H3,(H2,34,35,36).
What are the key properties of 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one?
6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one has a molecular weight of 608.68 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 118573102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).