1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine

C18H22ClN5S — CID 11326339

IUPAC1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C18H22ClN5S/c1-4-23(5-2)16-14-11-20-24(17(14)22-18(21-16)25-3)12-15(19)13-9-7-6-8-10-13/h6-11,15H,4-5,12H2,1-3H3
InChIKeyIROGZYPJAAVIAT-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.37
Rot. Bonds7

About 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11326339) has the molecular formula C18H22ClN5S and a molecular weight of 375.93 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11326339
Molecular FormulaC18H22ClN5S
Molecular Weight375.93 g/mol
Exact Mass375.13
IUPAC Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C18H22ClN5S/c1-4-23(5-2)16-14-11-20-24(17(14)22-18(21-16)25-3)12-15(19)13-9-7-6-8-10-13/h6-11,15H,4-5,12H2,1-3H3
InChIKeyIROGZYPJAAVIAT-UHFFFAOYSA-N
XLogP4.37
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.37
H-Bond Donors ≤ 50
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-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (CID 11326339) is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is IROGZYPJAAVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5S/c1-4-23(5-2)16-14-11-20-24(17(14)22-18(21-16)25-3)12-15(19)13-9-7-6-8-10-13/h6-11,15H,4-5,12H2,1-3H3.
What are the key properties of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 375.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11326339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).