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

C22H21Cl2N5S — CID 23656267

IUPACN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21Cl2N5S/c1-2-11-30-22-27-20(26-17-10-6-9-16(23)12-17)18-13-25-29(21(18)28-22)14-19(24)15-7-4-3-5-8-15/h3-10,12-13,19H,2,11,14H2,1H3,(H,26,27,28)
InChIKeySQVHDWXVHYTEIC-UHFFFAOYSA-N
MW458.42 g/mol
LogP6.71
Rot. Bonds8

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

N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23656267) has the molecular formula C22H21Cl2N5S and a molecular weight of 458.42 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23656267
Molecular FormulaC22H21Cl2N5S
Molecular Weight458.42 g/mol
Exact Mass457.09
IUPAC NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21Cl2N5S/c1-2-11-30-22-27-20(26-17-10-6-9-16(23)12-17)18-13-25-29(21(18)28-22)14-19(24)15-7-4-3-5-8-15/h3-10,12-13,19H,2,11,14H2,1H3,(H,26,27,28)
InChIKeySQVHDWXVHYTEIC-UHFFFAOYSA-N
XLogP6.71
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 56.71
H-Bond Donors ≤ 51
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 N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23656267) is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SQVHDWXVHYTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5S/c1-2-11-30-22-27-20(26-17-10-6-9-16(23)12-17)18-13-25-29(21(18)28-22)14-19(24)15-7-4-3-5-8-15/h3-10,12-13,19H,2,11,14H2,1H3,(H,26,27,28).
What are the key properties of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 458.42 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23656267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).