N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C15H15Cl2N5 — CID 12847866

IUPACN-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(Cl)nc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N5/c1-2-3-8-18-13-12-9-19-22(14(12)21-15(17)20-13)11-6-4-10(16)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,18,20,21)
InChIKeyVXYFZGQNTIQZON-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.33
Rot. Bonds5

About N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 12847866) has the molecular formula C15H15Cl2N5 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID12847866
Molecular FormulaC15H15Cl2N5
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC NameN-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(Cl)nc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N5/c1-2-3-8-18-13-12-9-19-22(14(12)21-15(17)20-13)11-6-4-10(16)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,18,20,21)
InChIKeyVXYFZGQNTIQZON-UHFFFAOYSA-N
XLogP4.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 12847866) is N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1nc(Cl)nc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VXYFZGQNTIQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5/c1-2-3-8-18-13-12-9-19-22(14(12)21-15(17)20-13)11-6-4-10(16)5-7-11/h4-7,9H,2-3,8H2,1H3,(H,18,20,21).
What are the key properties of N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 336.23 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 12847866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).