2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine

C23H23FN6O — CID 42667474

IUPAC2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C23H23FN6O/c1-31-16-9-10-17(18(24)13-16)20-19-21(25)30(14-15-7-3-2-4-8-15)28-22(19)27-23(26-20)29-11-5-6-12-29/h2-4,7-10,13H,5-6,11-12,14,25H2,1H3
InChIKeyVYQMZJOFQBGFDL-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.87
Rot. Bonds5

About 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667474) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667474
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C23H23FN6O/c1-31-16-9-10-17(18(24)13-16)20-19-21(25)30(14-15-7-3-2-4-8-15)28-22(19)27-23(26-20)29-11-5-6-12-29/h2-4,7-10,13H,5-6,11-12,14,25H2,1H3
InChIKeyVYQMZJOFQBGFDL-UHFFFAOYSA-N
XLogP3.87
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
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-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667498
2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807741
ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93128084
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
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
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667553
[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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667474) is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1.
What is the InChIKey of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is VYQMZJOFQBGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-31-16-9-10-17(18(24)13-16)20-19-21(25)30(14-15-7-3-2-4-8-15)28-22(19)27-23(26-20)29-11-5-6-12-29/h2-4,7-10,13H,5-6,11-12,14,25H2,1H3.
What are the key properties of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 418.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).