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

C20H26ClN5S — CID 25185968

IUPAC1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H26ClN5S/c1-4-12-27-20-23-18(25(5-2)6-3)16-13-22-26(19(16)24-20)14-17(21)15-10-8-7-9-11-15/h7-11,13,17H,4-6,12,14H2,1-3H3
InChIKeyNNKDGXZSBXXCSJ-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.15
Rot. Bonds9

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

1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 25185968) has the molecular formula C20H26ClN5S and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID25185968
Molecular FormulaC20H26ClN5S
Molecular Weight403.98 g/mol
Exact Mass403.16
IUPAC Name1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H26ClN5S/c1-4-12-27-20-23-18(25(5-2)6-3)16-13-22-26(19(16)24-20)14-17(21)15-10-8-7-9-11-15/h7-11,13,17H,4-6,12,14H2,1-3H3
InChIKeyNNKDGXZSBXXCSJ-UHFFFAOYSA-N
XLogP5.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-methyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227530
1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
1-(2-chloro-2-phenylethyl)-6-(methylthio)-N-phenethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10320122
1-(2-chloro-2-phenylethyl)-N-(3-chlorophenethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl-N-phenethyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656077
1-(4-chlorobenzyl)-N,N-diethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 895460
N,N-diethyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930586
1-(2-chloro-2-phenyl-ethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655679
N-(3-chlorophenyl)-1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655878
N-benzyl-1-(2-chloro-2-(4-fluorophenyl)ethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656264
1-(2-chloro-2-phenylethyl)-N-[(3-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 53317895
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 665455

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine (CID 25185968) is 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is CCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is NNKDGXZSBXXCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5S/c1-4-12-27-20-23-18(25(5-2)6-3)16-13-22-26(19(16)24-20)14-17(21)15-10-8-7-9-11-15/h7-11,13,17H,4-6,12,14H2,1-3H3.
What are the key properties of 1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 403.98 g/mol, XLogP of 5.15, 9 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-propylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).