2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol

C23H24FN7O — CID 17016895

IUPAC2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(Nc3cccc(F)c3)c3cnn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C23H24FN7O/c24-17-5-4-6-18(15-17)26-21-20-16-25-31(19-7-2-1-3-8-19)22(20)28-23(27-21)30-11-9-29(10-12-30)13-14-32/h1-8,15-16,32H,9-14H2,(H,26,27,28)
InChIKeyGOLRJFUNZUSRMJ-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol

2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol (PubChem CID 17016895) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
PubChem CID17016895
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(Nc3cccc(F)c3)c3cnn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C23H24FN7O/c24-17-5-4-6-18(15-17)26-21-20-16-25-31(19-7-2-1-3-8-19)22(20)28-23(27-21)30-11-9-29(10-12-30)13-14-32/h1-8,15-16,32H,9-14H2,(H,26,27,28)
InChIKeyGOLRJFUNZUSRMJ-UHFFFAOYSA-N
XLogP2.81
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol (CID 17016895) is 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nc(Nc3cccc(F)c3)c3cnn(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The InChIKey is GOLRJFUNZUSRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c24-17-5-4-6-18(15-17)26-21-20-16-25-31(19-7-2-1-3-8-19)22(20)28-23(27-21)30-11-9-29(10-12-30)13-14-32/h1-8,15-16,32H,9-14H2,(H,26,27,28).
What are the key properties of 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol has a molecular weight of 433.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluoroanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 17016895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).