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

C27H25FN8 — CID 42668799

IUPAC2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCN(c4ccccn4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C27H25FN8/c28-21-10-6-9-20(17-21)24-23-25(29)36(18-19-7-2-1-3-8-19)33-26(23)32-27(31-24)35-15-13-34(14-16-35)22-11-4-5-12-30-22/h1-12,17H,13-16,18,29H2
InChIKeyCMGKSMYWTCIXAF-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.98
Rot. Bonds5

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

2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668799) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668799
Molecular FormulaC27H25FN8
Molecular Weight480.55 g/mol
Exact Mass480.22
IUPAC Name2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3cccc(F)c3)nc(N3CCN(c4ccccn4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C27H25FN8/c28-21-10-6-9-20(17-21)24-23-25(29)36(18-19-7-2-1-3-8-19)33-26(23)32-27(31-24)35-15-13-34(14-16-35)22-11-4-5-12-30-22/h1-12,17H,13-16,18,29H2
InChIKeyCMGKSMYWTCIXAF-UHFFFAOYSA-N
XLogP3.98
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668790
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42669080
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667848
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-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808342
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808525
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668799) is 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3cccc(F)c3)nc(N3CCN(c4ccccn4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is CMGKSMYWTCIXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8/c28-21-10-6-9-20(17-21)24-23-25(29)36(18-19-7-2-1-3-8-19)33-26(23)32-27(31-24)35-15-13-34(14-16-35)22-11-4-5-12-30-22/h1-12,17H,13-16,18,29H2.
What are the key properties of 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 480.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).