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

C31H30FN9O2 — CID 118573291

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

3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573291) has the molecular formula C31H30FN9O2 and a molecular weight of 579.64 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118573291
• Molecular Formula: C31H30FN9O2
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.25
• IUPAC Name: 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2ccccn2c1-c1ccc(OC2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C31H30FN9O2/c1-18(41-31-27(30(33)34-17-35-31)28(38-41)19-13-20(32)15-22(42)14-19)24-16-21-5-3-4-10-40(21)29(24)25-6-7-26(37-36-25)43-23-8-11-39(2)12-9-23/h3-7,10,13-18,23,42H,8-9,11-12H2,1-2H3,(H2,33,34,35)
• InChIKey: QCSOHEIWJNVUCV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-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-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573291) is 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-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-(1-methylpiperidin-4-yl)oxypyridazin-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-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(OC2CCN(C)CC2)nn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is QCSOHEIWJNVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O2/c1-18(41-31-27(30(33)34-17-35-31)28(38-41)19-13-20(32)15-22(42)14-19)24-16-21-5-3-4-10-40(21)29(24)25-6-7-26(37-36-25)43-23-8-11-39(2)12-9-23/h3-7,10,13-18,23,42H,8-9,11-12H2,1-2H3,(H2,33,34,35).

What are the key properties of 3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[1-[3-[6-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 579.64 g/mol, XLogP of 4.71, 6 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-(1-methylpiperidin-4-yl)oxypyridazin-3-yl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).