2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine

C17H11ClFN5O2S — CID 141445922

IUPAC2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
SMILESNc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C17H11ClFN5O2S/c18-10-6-12-13(16-21-8-14(19)15(20)23-16)9-24(17(12)22-7-10)27(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,23)
InChIKeyVPPNMQITEWUKGO-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.11
Rot. Bonds3

About 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine

2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 141445922) has the molecular formula C17H11ClFN5O2S and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID141445922
Molecular FormulaC17H11ClFN5O2S
Molecular Weight403.83 g/mol
Exact Mass403.03
IUPAC Name2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
SMILESNc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C17H11ClFN5O2S/c18-10-6-12-13(16-21-8-14(19)15(20)23-16)9-24(17(12)22-7-10)27(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,23)
InChIKeyVPPNMQITEWUKGO-UHFFFAOYSA-N
XLogP3.11
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(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
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
[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
3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 67988119
5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazole
CID 141210650
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
5-(5-fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398343
(3R)-3-amino-4,4-dimethylpentanoic acid;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 159338904
4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
CID 87192195
9-(benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766097
(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine (CID 141445922) is 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine is Nc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is VPPNMQITEWUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2S/c18-10-6-12-13(16-21-8-14(19)15(20)23-16)9-24(17(12)22-7-10)27(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,23).
What are the key properties of 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine?
2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 403.83 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 141445922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).