5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C18H14FN5O4S2 — CID 130398343

IUPAC5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cncnc32)cc1
InChIInChI=1S/C18H14FN5O4S2/c1-11-3-5-12(6-4-11)30(27,28)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)29(2,25)26/h3-10H,1-2H3
InChIKeyJWWKASGWOYQGRD-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.98
Rot. Bonds4

About 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 130398343) has the molecular formula C18H14FN5O4S2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID130398343
Molecular FormulaC18H14FN5O4S2
Molecular Weight447.47 g/mol
Exact Mass447.05
IUPAC Name5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cncnc32)cc1
InChIInChI=1S/C18H14FN5O4S2/c1-11-3-5-12(6-4-11)30(27,28)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)29(2,25)26/h3-10H,1-2H3
InChIKeyJWWKASGWOYQGRD-UHFFFAOYSA-N
XLogP1.98
TPSA124.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylpyrimidin-4-amine
CID 138646621
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-methylcyclohexyl]methyl]pyrimidin-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 158331964
(2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 118085215
5-chloro-3-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-(3-methoxycyclohexyl)pyrimidin-4-amine;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-ol;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(3-methoxycyclohexyl)pyrimidin-4-amine;methane
CID 159181069
N-[(1S,3R)-3-[[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]cyclohexyl]-4-methylpyrimidin-2-amine
CID 158938469
(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexan-1-one
CID 158020574
3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 67988119
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine
CID 122518780
2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
CID 141445922
[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid
CID 67286616
(3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71247748
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 130398343) is 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)(=O)=O)n3)c3cncnc32)cc1.
What is the InChIKey of 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is JWWKASGWOYQGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4S2/c1-11-3-5-12(6-4-11)30(27,28)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)29(2,25)26/h3-10H,1-2H3.
What are the key properties of 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 447.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 130398343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).