N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C20H22N6O3S — CID 118288718

IUPACN-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cn(C)nc2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N6O3S/c1-5-29-19-16-10-11-26(30(27,28)15-8-6-13(2)7-9-15)18(16)22-20(23-19)21-17-12-25(4)24-14(17)3/h6-12H,5H2,1-4H3,(H,21,22,23)
InChIKeyKFYFXTKYQKTDCC-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.16
Rot. Bonds6

About N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288718) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288718
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cn(C)nc2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N6O3S/c1-5-29-19-16-10-11-26(30(27,28)15-8-6-13(2)7-9-15)18(16)22-20(23-19)21-17-12-25(4)24-14(17)3/h6-12H,5H2,1-4H3,(H,21,22,23)
InChIKeyKFYFXTKYQKTDCC-UHFFFAOYSA-N
XLogP3.16
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288718) is N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cn(C)nc2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KFYFXTKYQKTDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-5-29-19-16-10-11-26(30(27,28)15-8-6-13(2)7-9-15)18(16)22-20(23-19)21-17-12-25(4)24-14(17)3/h6-12H,5H2,1-4H3,(H,21,22,23).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 426.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).