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

C19H24ClN5S — CID 11741081

IUPACN-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H24ClN5S/c1-3-5-11-21-17-15-12-22-25(18(15)24-19(23-17)26-4-2)13-16(20)14-9-7-6-8-10-14/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,21,23,24)
InChIKeyRIIKNMAPWOLEED-UHFFFAOYSA-N
MW389.96 g/mol
LogP5.13
Rot. Bonds9

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

N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11741081) has the molecular formula C19H24ClN5S and a molecular weight of 389.96 g/mol. Its IUPAC name is N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID11741081
Molecular FormulaC19H24ClN5S
Molecular Weight389.96 g/mol
Exact Mass389.14
IUPAC NameN-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H24ClN5S/c1-3-5-11-21-17-15-12-22-25(18(15)24-19(23-17)26-4-2)13-16(20)14-9-7-6-8-10-14/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,21,23,24)
InChIKeyRIIKNMAPWOLEED-UHFFFAOYSA-N
XLogP5.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.96
LogP ≤ 55.13
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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 11741081) is N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RIIKNMAPWOLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5S/c1-3-5-11-21-17-15-12-22-25(18(15)24-19(23-17)26-4-2)13-16(20)14-9-7-6-8-10-14/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,21,23,24).
What are the key properties of N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-butyl-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 389.96 g/mol, XLogP of 5.13, 9 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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11741081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).