2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide

C22H24N6O4S3 — CID 86731150

IUPAC2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1
InChIInChI=1S/C22H24N6O4S3/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20/h4-9,12-13,16-17,26H,10-11H2,1-3H3
InChIKeyWNWYQEMWOJPUBP-UHFFFAOYSA-N
MW532.67 g/mol
LogP2.69
Rot. Bonds7

About 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide

2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide (PubChem CID 86731150) has the molecular formula C22H24N6O4S3 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
PubChem CID86731150
Molecular FormulaC22H24N6O4S3
Molecular Weight532.67 g/mol
Exact Mass532.10
IUPAC Name2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1
InChIInChI=1S/C22H24N6O4S3/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20/h4-9,12-13,16-17,26H,10-11H2,1-3H3
InChIKeyWNWYQEMWOJPUBP-UHFFFAOYSA-N
XLogP2.69
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide (CID 86731150) is 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(NS(=O)(=O)c5cnc(C)s5)C4)ncnc32)cc1.
What is the InChIKey of 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is WNWYQEMWOJPUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S3/c1-14-4-6-18(7-5-14)35(31,32)28-9-8-19-21(24-13-25-22(19)28)27(3)17-10-16(11-17)26-34(29,30)20-12-23-15(2)33-20/h4-9,12-13,16-17,26H,10-11H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide?
2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 532.67 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 86731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).