3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C31H29FN8O — CID 118573078

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

3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573078) has the molecular formula C31H29FN8O and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118573078
• Molecular Formula: C31H29FN8O
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.24
• IUPAC Name: 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2ccccn2c1-c1ccc(CN2CCCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C31H29FN8O/c1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(41)13-21)25-15-23-6-2-3-11-39(23)29(25)26-8-7-20(16-34-26)17-38-9-4-5-10-38/h2-3,6-8,11-16,18-19,41H,4-5,9-10,17H2,1H3,(H2,33,35,36)
• InChIKey: VPFSVHYFVUKDMR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573078) is 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]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-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(CN2CCCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

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

The InChIKey is VPFSVHYFVUKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O/c1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(41)13-21)25-15-23-6-2-3-11-39(23)29(25)26-8-7-20(16-34-26)17-38-9-4-5-10-38/h2-3,6-8,11-16,18-19,41H,4-5,9-10,17H2,1H3,(H2,33,35,36).

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

3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 548.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[1-[3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).