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

C30H29FN6 — CID 42668790

IUPAC2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C30H29FN6/c31-25-13-7-12-24(19-25)27-26-28(32)37(20-23-10-5-2-6-11-23)35-29(26)34-30(33-27)36-16-14-22(15-17-36)18-21-8-3-1-4-9-21/h1-13,19,22H,14-18,20,32H2
InChIKeyWYEQQXJGKRPWTJ-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.72
Rot. Bonds6

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

2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668790) 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-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668790
Molecular FormulaC30H29FN6
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C30H29FN6/c31-25-13-7-12-24(19-25)27-26-28(32)37(20-23-10-5-2-6-11-23)35-29(26)34-30(33-27)36-16-14-22(15-17-36)18-21-8-3-1-4-9-21/h1-13,19,22H,14-18,20,32H2
InChIKeyWYEQQXJGKRPWTJ-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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Related Compounds

2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667848
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786
2-benzyl-4-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668785
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668799
6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808473
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42669080
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42808291
4-(3-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668790) is 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3cccc(F)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WYEQQXJGKRPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6/c31-25-13-7-12-24(19-25)27-26-28(32)37(20-23-10-5-2-6-11-23)35-29(26)34-30(33-27)36-16-14-22(15-17-36)18-21-8-3-1-4-9-21/h1-13,19,22H,14-18,20,32H2.
What are the key properties of 2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-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-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).