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

C32H32FN9O — CID 118573395

IUPAC3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1cccc(CN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H32FN9O/c1-20(42-32-28(31(34)35-19-36-32)29(38-42)21-14-22(33)16-25(43)15-21)26-17-24-7-3-4-9-41(24)30(26)27-8-5-6-23(37-27)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,43H,10-13,18H2,1-2H3,(H2,34,35,36)
InChIKeyGANYAAHMLWOTSG-UHFFFAOYSA-N
MW577.67 g/mol
LogP4.59
Rot. Bonds6

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

3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118573395) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID118573395
Molecular FormulaC32H32FN9O
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1cccc(CN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C32H32FN9O/c1-20(42-32-28(31(34)35-19-36-32)29(38-42)21-14-22(33)16-25(43)15-21)26-17-24-7-3-4-9-41(24)30(26)27-8-5-6-23(37-27)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,43H,10-13,18H2,1-2H3,(H2,34,35,36)
InChIKeyGANYAAHMLWOTSG-UHFFFAOYSA-N
XLogP4.59
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-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-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118573395) is 3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-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-[6-[(4-methylpiperazin-1-yl)methyl]-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-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1cccc(CN2CCN(C)CC2)n1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GANYAAHMLWOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-20(42-32-28(31(34)35-19-36-32)29(38-42)21-14-22(33)16-25(43)15-21)26-17-24-7-3-4-9-41(24)30(26)27-8-5-6-23(37-27)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,43H,10-13,18H2,1-2H3,(H2,34,35,36).
What are the key properties of 3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 577.67 g/mol, XLogP of 4.59, 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-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).