1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone

C21H20ClFN8O — CID 159809489

IUPAC1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone
SMILESCc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H20ClFN8O/c1-13-18-19(20-24-4-5-25-20)28-31(21(18)27-12-26-13)11-17(32)30-8-6-29(7-9-30)16-3-2-14(22)10-15(16)23/h2-5,10,12H,6-9,11H2,1H3,(H,24,25)
InChIKeyXDWNGNCUZLBBBP-UHFFFAOYSA-N
MW454.90 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone

1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone (PubChem CID 159809489) has the molecular formula C21H20ClFN8O and a molecular weight of 454.90 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone
PubChem CID159809489
Molecular FormulaC21H20ClFN8O
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone
SMILESCc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H20ClFN8O/c1-13-18-19(20-24-4-5-25-20)28-31(21(18)27-12-26-13)11-17(32)30-8-6-29(7-9-30)16-3-2-14(22)10-15(16)23/h2-5,10,12H,6-9,11H2,1H3,(H,24,25)
InChIKeyXDWNGNCUZLBBBP-UHFFFAOYSA-N
XLogP2.67
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone (CID 159809489) is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone is Cc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
The InChIKey is XDWNGNCUZLBBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN8O/c1-13-18-19(20-24-4-5-25-20)28-31(21(18)27-12-26-13)11-17(32)30-8-6-29(7-9-30)16-3-2-14(22)10-15(16)23/h2-5,10,12H,6-9,11H2,1H3,(H,24,25).
What are the key properties of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone?
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone has a molecular weight of 454.90 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]ethanone is sourced from PubChem (CID 159809489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).