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

C19H16Cl2N6 — CID 52951669

IUPAC1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIInChI=1S/C19H16Cl2N6/c20-14-6-4-13(5-7-14)17(21)11-27-19-16(10-26-27)18(24-12-25-19)23-9-15-3-1-2-8-22-15/h1-8,10,12,17H,9,11H2,(H,23,24,25)
InChIKeyIMBPFCCEWUQKON-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.47
Rot. Bonds6

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

1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951669) has the molecular formula C19H16Cl2N6 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52951669
Molecular FormulaC19H16Cl2N6
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIInChI=1S/C19H16Cl2N6/c20-14-6-4-13(5-7-14)17(21)11-27-19-16(10-26-27)18(24-12-25-19)23-9-15-3-1-2-8-22-15/h1-8,10,12,17H,9,11H2,(H,23,24,25)
InChIKeyIMBPFCCEWUQKON-UHFFFAOYSA-N
XLogP4.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52951669) is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IMBPFCCEWUQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6/c20-14-6-4-13(5-7-14)17(21)11-27-19-16(10-26-27)18(24-12-25-19)23-9-15-3-1-2-8-22-15/h1-8,10,12,17H,9,11H2,(H,23,24,25).
What are the key properties of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 399.29 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).