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

C25H22FN7O2 — CID 58515093

IUPAC3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C25H22FN7O2/c26-18-10-16(11-19(34)12-18)22-21-23(27)28-14-29-25(21)33(31-22)13-17-9-15-3-1-2-4-20(15)30-24(17)32-5-7-35-8-6-32/h1-4,9-12,14,34H,5-8,13H2,(H2,27,28,29)
InChIKeyRYYJRHAISSQREM-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.35
Rot. Bonds4

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

3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515093) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515093
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N1CCOCC1
InChIInChI=1S/C25H22FN7O2/c26-18-10-16(11-19(34)12-18)22-21-23(27)28-14-29-25(21)33(31-22)13-17-9-15-3-1-2-4-20(15)30-24(17)32-5-7-35-8-6-32/h1-4,9-12,14,34H,5-8,13H2,(H2,27,28,29)
InChIKeyRYYJRHAISSQREM-UHFFFAOYSA-N
XLogP3.35
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.35
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-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515093) is 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1N1CCOCC1.
What is the InChIKey of 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is RYYJRHAISSQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c26-18-10-16(11-19(34)12-18)22-21-23(27)28-14-29-25(21)33(31-22)13-17-9-15-3-1-2-4-20(15)30-24(17)32-5-7-35-8-6-32/h1-4,9-12,14,34H,5-8,13H2,(H2,27,28,29).
What are the key properties of 3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 471.50 g/mol, XLogP of 3.35, 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-[(2-morpholin-4-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).