2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

C20H20ClN9O — CID 135938493

IUPAC2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN9O/c21-13-1-3-14(4-2-13)28-7-9-29(10-8-28)15(31)11-30-20-16(18(22)25-12-26-20)17(27-30)19-23-5-6-24-19/h1-6,12H,7-11H2,(H,23,24)(H2,22,25,26)
InChIKeyOWQFUDKPIAXGNN-UHFFFAOYSA-N
MW437.90 g/mol
LogP1.80
Rot. Bonds4

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 135938493) has the molecular formula C20H20ClN9O and a molecular weight of 437.90 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID135938493
Molecular FormulaC20H20ClN9O
Molecular Weight437.90 g/mol
Exact Mass437.15
IUPAC Name2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN9O/c21-13-1-3-14(4-2-13)28-7-9-29(10-8-28)15(31)11-30-20-16(18(22)25-12-26-20)17(27-30)19-23-5-6-24-19/h1-6,12H,7-11H2,(H,23,24)(H2,22,25,26)
InChIKeyOWQFUDKPIAXGNN-UHFFFAOYSA-N
XLogP1.80
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (CID 135938493) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is OWQFUDKPIAXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN9O/c21-13-1-3-14(4-2-13)28-7-9-29(10-8-28)15(31)11-30-20-16(18(22)25-12-26-20)17(27-30)19-23-5-6-24-19/h1-6,12H,7-11H2,(H,23,24)(H2,22,25,26).
What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 437.90 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135938493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).