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

C30H29FN6 — CID 42667848

IUPAC2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C30H29FN6/c31-25-13-11-24(12-14-25)27-26-28(32)37(20-23-9-5-2-6-10-23)35-29(26)34-30(33-27)36-17-15-22(16-18-36)19-21-7-3-1-4-8-21/h1-14,22H,15-20,32H2
InChIKeyABNHTAJPLJLCCB-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.72
Rot. Bonds6

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

2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667848) has the molecular formula C30H29FN6 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667848
Molecular FormulaC30H29FN6
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C30H29FN6/c31-25-13-11-24(12-14-25)27-26-28(32)37(20-23-9-5-2-6-10-23)35-29(26)34-30(33-27)36-17-15-22(16-18-36)19-21-7-3-1-4-8-21/h1-14,22H,15-20,32H2
InChIKeyABNHTAJPLJLCCB-UHFFFAOYSA-N
XLogP5.72
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42667848) is 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc(F)cc3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ABNHTAJPLJLCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6/c31-25-13-11-24(12-14-25)27-26-28(32)37(20-23-9-5-2-6-10-23)35-29(26)34-30(33-27)36-17-15-22(16-18-36)19-21-7-3-1-4-8-21/h1-14,22H,15-20,32H2.
What are the key properties of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 492.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).