N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H19N5O3S — CID 52949440

IUPACN-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(-c3cccc(S(C)(=O)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C20H19N5O3S/c1-25-20-17(12-21-25)19(22-14-7-5-8-15(11-14)28-2)23-18(24-20)13-6-4-9-16(10-13)29(3,26)27/h4-12H,1-3H3,(H,22,23,24)
InChIKeyWYYXMFHLZUHECE-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.19
Rot. Bonds5

About N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52949440) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52949440
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(-c3cccc(S(C)(=O)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C20H19N5O3S/c1-25-20-17(12-21-25)19(22-14-7-5-8-15(11-14)28-2)23-18(24-20)13-6-4-9-16(10-13)29(3,26)27/h4-12H,1-3H3,(H,22,23,24)
InChIKeyWYYXMFHLZUHECE-UHFFFAOYSA-N
XLogP3.19
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52949440) is N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(Nc2nc(-c3cccc(S(C)(=O)=O)c3)nc3c2cnn3C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WYYXMFHLZUHECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-25-20-17(12-21-25)19(22-14-7-5-8-15(11-14)28-2)23-18(24-20)13-6-4-9-16(10-13)29(3,26)27/h4-12H,1-3H3,(H,22,23,24).
What are the key properties of N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-methyl-6-(3-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).