[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C21H24FN7O2 — CID 42808244

IUPAC[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCn1nc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(-c3ccccc3F)c2c1N
InChIInChI=1S/C21H24FN7O2/c1-27-18(23)16-17(13-5-2-3-6-14(13)22)24-21(25-19(16)26-27)29-10-8-28(9-11-29)20(30)15-7-4-12-31-15/h2-3,5-6,15H,4,7-12,23H2,1H3
InChIKeyUVFQAVTUNVTXET-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.58
Rot. Bonds3

About [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 42808244) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID42808244
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCn1nc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(-c3ccccc3F)c2c1N
InChIInChI=1S/C21H24FN7O2/c1-27-18(23)16-17(13-5-2-3-6-14(13)22)24-21(25-19(16)26-27)29-10-8-28(9-11-29)20(30)15-7-4-12-31-15/h2-3,5-6,15H,4,7-12,23H2,1H3
InChIKeyUVFQAVTUNVTXET-UHFFFAOYSA-N
XLogP1.58
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669359
[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-(2,3-difluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669297
[4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 15984574
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
[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
2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668427
4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42669306
4-(2-chlorophenyl)-2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667827
[4-[1-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 90503603
[(2S)-oxolan-2-yl]-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 95875384
[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95242996

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 42808244) is [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is Cn1nc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(-c3ccccc3F)c2c1N.
What is the InChIKey of [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is UVFQAVTUNVTXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-27-18(23)16-17(13-5-2-3-6-14(13)22)24-21(25-19(16)26-27)29-10-8-28(9-11-29)20(30)15-7-4-12-31-15/h2-3,5-6,15H,4,7-12,23H2,1H3.
What are the key properties of [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 425.47 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 42808244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).