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

C21H21N5S — CID 121316056

IUPACN-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(SC)nc2c1c(-c1ccccc1)nn2CCc1ccccc1
InChIInChI=1S/C21H21N5S/c1-22-19-17-18(16-11-7-4-8-12-16)25-26(20(17)24-21(23-19)27-2)14-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23,24)
InChIKeyOUAIXZWBVHRUSU-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.50
Rot. Bonds6

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

N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121316056) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121316056
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC NameN-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(SC)nc2c1c(-c1ccccc1)nn2CCc1ccccc1
InChIInChI=1S/C21H21N5S/c1-22-19-17-18(16-11-7-4-8-12-16)25-26(20(17)24-21(23-19)27-2)14-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23,24)
InChIKeyOUAIXZWBVHRUSU-UHFFFAOYSA-N
XLogP4.50
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 121316056) is N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CNc1nc(SC)nc2c1c(-c1ccccc1)nn2CCc1ccccc1.
What is the InChIKey of N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OUAIXZWBVHRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-22-19-17-18(16-11-7-4-8-12-16)25-26(20(17)24-21(23-19)27-2)14-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23,24).
What are the key properties of N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 375.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-methylsulfanyl-3-phenyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121316056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).