3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C24H21FN8O — CID 58515123

IUPAC3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C24H21FN8O/c25-15-9-14(10-16(34)11-15)21-20-22(26)27-13-28-24(20)33(31-21)12-19-23(32-7-3-4-8-32)30-18-6-2-1-5-17(18)29-19/h1-2,5-6,9-11,13,34H,3-4,7-8,12H2,(H2,26,27,28)
InChIKeyBOWYUIBIIJTYEI-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.51
Rot. Bonds4

About 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515123) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515123
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C24H21FN8O/c25-15-9-14(10-16(34)11-15)21-20-22(26)27-13-28-24(20)33(31-21)12-19-23(32-7-3-4-8-32)30-18-6-2-1-5-17(18)29-19/h1-2,5-6,9-11,13,34H,3-4,7-8,12H2,(H2,26,27,28)
InChIKeyBOWYUIBIIJTYEI-UHFFFAOYSA-N
XLogP3.51
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515123) is 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is BOWYUIBIIJTYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c25-15-9-14(10-16(34)11-15)21-20-22(26)27-13-28-24(20)33(31-21)12-19-23(32-7-3-4-8-32)30-18-6-2-1-5-17(18)29-19/h1-2,5-6,9-11,13,34H,3-4,7-8,12H2,(H2,26,27,28).
What are the key properties of 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 456.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).