3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H37FN8O — CID 118573110

About 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573110) has the molecular formula C32H37FN8O and a molecular weight of 568.70 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118573110
• Molecular Formula: C32H37FN8O
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.31
• IUPAC Name: 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2ccccn2c1CN1CCC2(CCCN(C)C2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C32H37FN8O/c1-21(41-31-28(30(34)35-20-36-31)29(37-41)22-14-23(33)16-25(42)15-22)26-17-24-6-3-4-11-40(24)27(26)18-39-12-8-32(9-13-39)7-5-10-38(2)19-32/h3-4,6,11,14-17,20-21,42H,5,7-10,12-13,18-19H2,1-2H3,(H2,34,35,36)
• InChIKey: JFERLYGMAFCWBY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.09
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-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573110) is 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]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-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1CN1CCC2(CCCN(C)C2)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is JFERLYGMAFCWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O/c1-21(41-31-28(30(34)35-20-36-31)29(37-41)22-14-23(33)16-25(42)15-22)26-17-24-6-3-4-11-40(24)27(26)18-39-12-8-32(9-13-39)7-5-10-38(2)19-32/h3-4,6,11,14-17,20-21,42H,5,7-10,12-13,18-19H2,1-2H3,(H2,34,35,36).

What are the key properties of 3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[1-[3-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 568.70 g/mol, XLogP of 5.09, 5 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-[(2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).