2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

C20H18FN5O — CID 11602995

IUPAC2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESOC(Cn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1ccccc1
InChIInChI=1S/C20H18FN5O/c21-16-8-6-14(7-9-16)10-22-19-17-11-25-26(20(17)24-13-23-19)12-18(27)15-4-2-1-3-5-15/h1-9,11,13,18,27H,10,12H2,(H,22,23,24)
InChIKeySFGAMNQLEHIRJT-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.31
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (PubChem CID 11602995) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
PubChem CID11602995
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESOC(Cn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1ccccc1
InChIInChI=1S/C20H18FN5O/c21-16-8-6-14(7-9-16)10-22-19-17-11-25-26(20(17)24-13-23-19)12-18(27)15-4-2-1-3-5-15/h1-9,11,13,18,27H,10,12H2,(H,22,23,24)
InChIKeySFGAMNQLEHIRJT-UHFFFAOYSA-N
XLogP3.31
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (CID 11602995) is 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is OC(Cn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1ccccc1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The InChIKey is SFGAMNQLEHIRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c21-16-8-6-14(7-9-16)10-22-19-17-11-25-26(20(17)24-13-23-19)12-18(27)15-4-2-1-3-5-15/h1-9,11,13,18,27H,10,12H2,(H,22,23,24).
What are the key properties of 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol has a molecular weight of 363.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 11602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).