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

C₃₁H₂₉FN₈O₂ — CID 118572981

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

3-[4-amino-1-[1-[3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118572981) has the molecular formula C₃₁H₂₉FN₈O₂ and a molecular weight of 564.63 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[5-(morpholin-4-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-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118572981
• Molecular Formula: C₃₁H₂₉FN₈O₂
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.24
• IUPAC Name: 3-[4-amino-1-[1-[3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C31H29FN8O2/c1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(41)13-21)25-15-23-4-2-3-7-39(23)29(25)26-6-5-20(16-34-26)17-38-8-10-42-11-9-38/h2-7,12-16,18-19,41H,8-11,17H2,1H3,(H2,33,35,36)
• InChIKey: NQMSWINNJOYTKY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[5-(morpholin-4-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-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118572981) is 3-[4-amino-1-[1-[3-[5-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cn1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

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

The InChIKey is NQMSWINNJOYTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-19(40-31-27(30(33)35-18-36-31)28(37-40)21-12-22(32)14-24(41)13-21)25-15-23-4-2-3-7-39(23)29(25)26-6-5-20(16-34-26)17-38-8-10-42-11-9-38/h2-7,12-16,18-19,41H,8-11,17H2,1H3,(H2,33,35,36).

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

3-[4-amino-1-[1-[3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 564.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[1-[3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118572981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118572981 — identifiers, structure, computed properties (public domain)

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