2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

C19H16ClN5O3S — CID 42667335

IUPAC2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(S(C)(=O)=O)nc2nn(-c3ccc(Cl)cc3)c(N)c12
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-6-4-3-5-13(14)16-15-17(21)25(12-9-7-11(20)8-10-12)24-18(15)23-19(22-16)29(2,26)27/h3-10H,21H2,1-2H3
InChIKeyYVASYIXDIBKXRA-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.13
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667335) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667335
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccccc1-c1nc(S(C)(=O)=O)nc2nn(-c3ccc(Cl)cc3)c(N)c12
InChIInChI=1S/C19H16ClN5O3S/c1-28-14-6-4-3-5-13(14)16-15-17(21)25(12-9-7-11(20)8-10-12)24-18(15)23-19(22-16)29(2,26)27/h3-10H,21H2,1-2H3
InChIKeyYVASYIXDIBKXRA-UHFFFAOYSA-N
XLogP3.13
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667335) is 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is COc1ccccc1-c1nc(S(C)(=O)=O)nc2nn(-c3ccc(Cl)cc3)c(N)c12.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is YVASYIXDIBKXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-28-14-6-4-3-5-13(14)16-15-17(21)25(12-9-7-11(20)8-10-12)24-18(15)23-19(22-16)29(2,26)27/h3-10H,21H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 429.89 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).