N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H22ClN5S — CID 56662320

IUPACN-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-15(16-8-4-3-5-9-16)14-28-21-18(13-25-28)20(26-22(27-21)29-2)24-12-17-10-6-7-11-19(17)23/h3-11,13,15H,12,14H2,1-2H3,(H,24,26,27)
InChIKeyLZNGDDGHDNTMEN-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.62
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56662320) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56662320
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC NameN-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-15(16-8-4-3-5-9-16)14-28-21-18(13-25-28)20(26-22(27-21)29-2)24-12-17-10-6-7-11-19(17)23/h3-11,13,15H,12,14H2,1-2H3,(H,24,26,27)
InChIKeyLZNGDDGHDNTMEN-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3256374
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CID 895460
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 56662320) is N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCc2ccccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LZNGDDGHDNTMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5S/c1-15(16-8-4-3-5-9-16)14-28-21-18(13-25-28)20(26-22(27-21)29-2)24-12-17-10-6-7-11-19(17)23/h3-11,13,15H,12,14H2,1-2H3,(H,24,26,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 423.97 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).