3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C33H34FN9O2 — CID 118572990

IUPAC3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(OCCC2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H34FN9O2/c1-20(43-33-29(32(35)36-19-37-33)30(40-43)22-15-23(34)17-25(44)16-22)26-18-24-5-3-4-11-42(24)31(26)27-6-7-28(39-38-27)45-14-10-21-8-12-41(2)13-9-21/h3-7,11,15-21,44H,8-10,12-14H2,1-2H3,(H2,35,36,37)
InChIKeyKFZISIFIJYSPFI-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.35
Rot. Bonds8

About 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118572990) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID118572990
Molecular FormulaC33H34FN9O2
Molecular Weight607.69 g/mol
Exact Mass607.28
IUPAC Name3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(OCCC2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H34FN9O2/c1-20(43-33-29(32(35)36-19-37-33)30(40-43)22-15-23(34)17-25(44)16-22)26-18-24-5-3-4-11-42(24)31(26)27-6-7-28(39-38-27)45-14-10-21-8-12-41(2)13-9-21/h3-7,11,15-21,44H,8-10,12-14H2,1-2H3,(H2,35,36,37)
InChIKeyKFZISIFIJYSPFI-UHFFFAOYSA-N
XLogP5.35
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118572990) is 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(OCCC2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is KFZISIFIJYSPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O2/c1-20(43-33-29(32(35)36-19-37-33)30(40-43)22-15-23(34)17-25(44)16-22)26-18-24-5-3-4-11-42(24)31(26)27-6-7-28(39-38-27)45-14-10-21-8-12-41(2)13-9-21/h3-7,11,15-21,44H,8-10,12-14H2,1-2H3,(H2,35,36,37).
What are the key properties of 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 607.69 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[6-[2-(1-methylpiperidin-4-yl)ethoxy]pyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).