1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C22H22ClN5S — CID 118725877

IUPAC1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Sc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-15(2)29-22-26-20(25-17-11-7-4-8-12-17)18-13-24-28(21(18)27-22)14-19(23)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,25,26,27)
InChIKeyXFBXMVBTESXVPH-UHFFFAOYSA-N
MW423.97 g/mol
LogP6.05
Rot. Bonds7

About 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725877) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725877
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC Name1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Sc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-15(2)29-22-26-20(25-17-11-7-4-8-12-17)18-13-24-28(21(18)27-22)14-19(23)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,25,26,27)
InChIKeyXFBXMVBTESXVPH-UHFFFAOYSA-N
XLogP6.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
1-[(2r)-2-Chloro-2-Phenylethyl]-6-{[2-(Morpholin-4-Yl)ethyl]sulfanyl}-N-Phenyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 90657091
CID 101913643
CID 101913643
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-o-tolyl-amine
CID 255410
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
1,6-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 243292
1-phenyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 611207
1-Methyl-n-(3-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 223732
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
1-benzyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1391495

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 118725877) is 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Sc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XFBXMVBTESXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5S/c1-15(2)29-22-26-20(25-17-11-7-4-8-12-17)18-13-24-28(21(18)27-22)14-19(23)16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,25,26,27).
What are the key properties of 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 423.97 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N-phenyl-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).