N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C20H26ClN5S — CID 25185399

IUPACN-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C20H26ClN5S/c1-3-5-11-22-18-16-13-23-26(14-17(21)15-9-7-6-8-10-15)19(16)25-20(24-18)27-12-4-2/h6-10,13,17H,3-5,11-12,14H2,1-2H3,(H,22,24,25)
InChIKeySWKWLDOGKJDBAI-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.52
Rot. Bonds10

About N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25185399) has the molecular formula C20H26ClN5S and a molecular weight of 403.98 g/mol. Its IUPAC name is N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25185399
Molecular FormulaC20H26ClN5S
Molecular Weight403.98 g/mol
Exact Mass403.16
IUPAC NameN-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C20H26ClN5S/c1-3-5-11-22-18-16-13-23-26(14-17(21)15-9-7-6-8-10-15)19(16)25-20(24-18)27-12-4-2/h6-10,13,17H,3-5,11-12,14H2,1-2H3,(H,22,24,25)
InChIKeySWKWLDOGKJDBAI-UHFFFAOYSA-N
XLogP5.52
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 25185399) is N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SWKWLDOGKJDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5S/c1-3-5-11-22-18-16-13-23-26(14-17(21)15-9-7-6-8-10-15)19(16)25-20(24-18)27-12-4-2/h6-10,13,17H,3-5,11-12,14H2,1-2H3,(H,22,24,25).
What are the key properties of N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 403.98 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).