[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C27H27F2N7O2 — CID 42808291

IUPAC[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNc1c2c(-c3ccc(F)cc3F)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C27H27F2N7O2/c28-18-8-9-19(20(29)15-18)23-22-24(30)36(16-17-5-2-1-3-6-17)33-25(22)32-27(31-23)35-12-10-34(11-13-35)26(37)21-7-4-14-38-21/h1-3,5-6,8-9,15,21H,4,7,10-14,16,30H2
InChIKeyLTNOBVHMPOFACC-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.23
Rot. Bonds5

About [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 42808291) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID42808291
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNc1c2c(-c3ccc(F)cc3F)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C27H27F2N7O2/c28-18-8-9-19(20(29)15-18)23-22-24(30)36(16-17-5-2-1-3-6-17)33-25(22)32-27(31-23)35-12-10-34(11-13-35)26(37)21-7-4-14-38-21/h1-3,5-6,8-9,15,21H,4,7,10-14,16,30H2
InChIKeyLTNOBVHMPOFACC-UHFFFAOYSA-N
XLogP3.23
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42808244
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
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-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
2-benzyl-4-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668785
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-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668790
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
[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669150

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [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) is [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is Nc1c2c(-c3ccc(F)cc3F)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2nn1Cc1ccccc1.
What is the InChIKey of [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is LTNOBVHMPOFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c28-18-8-9-19(20(29)15-18)23-22-24(30)36(16-17-5-2-1-3-6-17)33-25(22)32-27(31-23)35-12-10-34(11-13-35)26(37)21-7-4-14-38-21/h1-3,5-6,8-9,15,21H,4,7,10-14,16,30H2.
What are the key properties of [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 519.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-2-benzyl-4-(2,4-difluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 42808291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).