1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine

C23H20N6O3S2 — CID 155654948

IUPAC1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5ccnn5C)nc(S(C)=O)n4)ccnc32)cc1
InChIInChI=1S/C23H20N6O3S2/c1-15-4-6-16(7-5-15)34(31,32)29-13-10-18-17(8-11-24-22(18)29)19-14-20(21-9-12-25-28(21)2)27-23(26-19)33(3)30/h4-14H,1-3H3
InChIKeyRVNGAKYWLNOLPF-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.18
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 155654948) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID155654948
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5ccnn5C)nc(S(C)=O)n4)ccnc32)cc1
InChIInChI=1S/C23H20N6O3S2/c1-15-4-6-16(7-5-15)34(31,32)29-13-10-18-17(8-11-24-22(18)29)19-14-20(21-9-12-25-28(21)2)27-23(26-19)33(3)30/h4-14H,1-3H3
InChIKeyRVNGAKYWLNOLPF-UHFFFAOYSA-N
XLogP3.18
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
CID 155654954
1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 58896995
1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
CID 68995209
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
CID 68997056
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine (CID 155654948) is 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5ccnn5C)nc(S(C)=O)n4)ccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is RVNGAKYWLNOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-15-4-6-16(7-5-15)34(31,32)29-13-10-18-17(8-11-24-22(18)29)19-14-20(21-9-12-25-28(21)2)27-23(26-19)33(3)30/h4-14H,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 492.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[6-(2-methylpyrazol-3-yl)-2-methylsulfinylpyrimidin-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155654948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).