3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H30FN7O — CID 118573218

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

3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573218) has the molecular formula C32H30FN7O and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118573218
• Molecular Formula: C32H30FN7O
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.25
• IUPAC Name: 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2ccccn2c1-c1cccc(C2CCCN2C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C32H30FN7O/c1-19(40-32-28(31(34)35-18-36-32)29(37-40)22-14-23(33)16-25(41)15-22)26-17-24-9-3-4-12-39(24)30(26)21-8-5-7-20(13-21)27-10-6-11-38(27)2/h3-5,7-9,12-19,27,41H,6,10-11H2,1-2H3,(H2,34,35,36)
• InChIKey: ILDXVPVHJAZUQD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573218) is 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]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-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1cccc(C2CCCN2C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

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

The InChIKey is ILDXVPVHJAZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O/c1-19(40-32-28(31(34)35-18-36-32)29(37-40)22-14-23(33)16-25(41)15-22)26-17-24-9-3-4-12-39(24)30(26)21-8-5-7-20(13-21)27-10-6-11-38(27)2/h3-5,7-9,12-19,27,41H,6,10-11H2,1-2H3,(H2,34,35,36).

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

3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 547.64 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[1-[3-[3-(1-methylpyrrolidin-2-yl)phenyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).