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

C18H21Cl2N5S — CID 25185133

IUPAC1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2N5S/c1-4-24(5-2)16-14-10-21-25(17(14)23-18(22-16)26-3)11-15(20)12-6-8-13(19)9-7-12/h6-10,15H,4-5,11H2,1-3H3
InChIKeyVKNRLQOYHCAPJL-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.03
Rot. Bonds7

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

1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 25185133) has the molecular formula C18H21Cl2N5S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID25185133
Molecular FormulaC18H21Cl2N5S
Molecular Weight410.37 g/mol
Exact Mass409.09
IUPAC Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H21Cl2N5S/c1-4-24(5-2)16-14-10-21-25(17(14)23-18(22-16)26-3)11-15(20)12-6-8-13(19)9-7-12/h6-10,15H,4-5,11H2,1-3H3
InChIKeyVKNRLQOYHCAPJL-UHFFFAOYSA-N
XLogP5.03
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.03
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-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (CID 25185133) is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is VKNRLQOYHCAPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5S/c1-4-24(5-2)16-14-10-21-25(17(14)23-18(22-16)26-3)11-15(20)12-6-8-13(19)9-7-12/h6-10,15H,4-5,11H2,1-3H3.
What are the key properties of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
1-[2-chloro-2-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 410.37 g/mol, XLogP of 5.03, 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-(4-chlorophenyl)ethyl]-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).