1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H23ClN6O3S — CID 89420685

IUPAC1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN6O3S/c1-11-17(23)7-16(13(3)29-22-19(12(2)28-29)21(24)26-10-27-22)20(32-4)18(11)14-6-15(9-25-8-14)33(5,30)31/h6-10,13H,1-5H3,(H2,24,26,27)
InChIKeyIZJVOUIFSFDESE-UHFFFAOYSA-N
MW486.99 g/mol
LogP3.76
Rot. Bonds5

About 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 89420685) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID89420685
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN6O3S/c1-11-17(23)7-16(13(3)29-22-19(12(2)28-29)21(24)26-10-27-22)20(32-4)18(11)14-6-15(9-25-8-14)33(5,30)31/h6-10,13H,1-5H3,(H2,24,26,27)
InChIKeyIZJVOUIFSFDESE-UHFFFAOYSA-N
XLogP3.76
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 89420685) is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IZJVOUIFSFDESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-11-17(23)7-16(13(3)29-22-19(12(2)28-29)21(24)26-10-27-22)20(32-4)18(11)14-6-15(9-25-8-14)33(5,30)31/h6-10,13H,1-5H3,(H2,24,26,27).
What are the key properties of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 486.99 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 89420685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).