6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C27H25FN6O — CID 83278619

IUPAC6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccco3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN6O/c28-20-8-10-21(11-9-20)34-25(29)23-24(22-7-4-16-35-22)30-27(31-26(23)32-34)33-14-12-19(13-15-33)17-18-5-2-1-3-6-18/h1-11,16,19H,12-15,17,29H2
InChIKeyZVGJBPLTUQYJCU-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.26
Rot. Bonds5

About 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine

6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 83278619) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID83278619
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccco3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN6O/c28-20-8-10-21(11-9-20)34-25(29)23-24(22-7-4-16-35-22)30-27(31-26(23)32-34)33-14-12-19(13-15-33)17-18-5-2-1-3-6-18/h1-11,16,19H,12-15,17,29H2
InChIKeyZVGJBPLTUQYJCU-UHFFFAOYSA-N
XLogP5.26
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 83278619) is 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccco3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZVGJBPLTUQYJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c28-20-8-10-21(11-9-20)34-25(29)23-24(22-7-4-16-35-22)30-27(31-26(23)32-34)33-14-12-19(13-15-33)17-18-5-2-1-3-6-18/h1-11,16,19H,12-15,17,29H2.
What are the key properties of 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 468.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-2-(4-fluorophenyl)-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 83278619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).