1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H16Cl2FN5 — CID 24807252

IUPAC1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIInChI=1S/C20H16Cl2FN5/c21-15-3-1-2-13(8-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(22)14-4-6-16(23)7-5-14/h1-8,10,12,18H,9,11H2,(H,24,25,26)
InChIKeyXUDKYQHQWBZMRI-UHFFFAOYSA-N
MW416.29 g/mol
LogP5.21
Rot. Bonds6

About 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24807252) has the molecular formula C20H16Cl2FN5 and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24807252
Molecular FormulaC20H16Cl2FN5
Molecular Weight416.29 g/mol
Exact Mass415.08
IUPAC Name1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIInChI=1S/C20H16Cl2FN5/c21-15-3-1-2-13(8-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(22)14-4-6-16(23)7-5-14/h1-8,10,12,18H,9,11H2,(H,24,25,26)
InChIKeyXUDKYQHQWBZMRI-UHFFFAOYSA-N
XLogP5.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.29
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 24807252) is 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XUDKYQHQWBZMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5/c21-15-3-1-2-13(8-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(22)14-4-6-16(23)7-5-14/h1-8,10,12,18H,9,11H2,(H,24,25,26).
What are the key properties of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 416.29 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24807252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).