4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile

C19H12BrN5O2S — CID 118737093

IUPAC4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H12BrN5O2S/c20-13-3-6-18-15(9-13)16(17-7-8-23-19(22)24-17)11-25(18)28(26,27)14-4-1-12(10-21)2-5-14/h1-9,11H,(H2,22,23,24)
InChIKeyKDJUDNGWIGHGDS-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.55
Rot. Bonds3

About 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile

4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile (PubChem CID 118737093) has the molecular formula C19H12BrN5O2S and a molecular weight of 454.31 g/mol. Its IUPAC name is 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile
PubChem CID118737093
Molecular FormulaC19H12BrN5O2S
Molecular Weight454.31 g/mol
Exact Mass452.99
IUPAC Name4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C19H12BrN5O2S/c20-13-3-6-18-15(9-13)16(17-7-8-23-19(22)24-17)11-25(18)28(26,27)14-4-1-12(10-21)2-5-14/h1-9,11H,(H2,22,23,24)
InChIKeyKDJUDNGWIGHGDS-UHFFFAOYSA-N
XLogP3.55
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-Bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737103
2-[(Z)-1-[5-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 155521644
7-bromo-3-(1-isopentylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57391397
7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57393160
7-bromo-3-(1-propylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 57401892
4-[5-Bromo-1-(4-tert-butylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737085
4-[5-Bromo-1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737087
4-[5-Bromo-1-(4-nitrophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737091
4-[3-(2-Aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile
CID 118737092
4-[5-Bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737095
4-[5-Bromo-1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737097
N-[4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylphenyl]acetamide
CID 118737107

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile (CID 118737093) is 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile?
The InChIKey is KDJUDNGWIGHGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN5O2S/c20-13-3-6-18-15(9-13)16(17-7-8-23-19(22)24-17)11-25(18)28(26,27)14-4-1-12(10-21)2-5-14/h1-9,11H,(H2,22,23,24).
What are the key properties of 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile?
4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile has a molecular weight of 454.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminopyrimidin-4-yl)-5-bromoindol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 118737093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).