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

C19H13N5O2S — CID 118737092

IUPAC4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1
InChIInChI=1S/C19H13N5O2S/c20-11-13-5-7-14(8-6-13)27(25,26)24-12-16(15-3-1-2-4-18(15)24)17-9-10-22-19(21)23-17/h1-10,12H,(H2,21,22,23)
InChIKeyKIFMGSMLZGCTRJ-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.79
Rot. Bonds3

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

4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile (PubChem CID 118737092) has the molecular formula C19H13N5O2S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile
PubChem CID118737092
Molecular FormulaC19H13N5O2S
Molecular Weight375.41 g/mol
Exact Mass375.08
IUPAC Name4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1
InChIInChI=1S/C19H13N5O2S/c20-11-13-5-7-14(8-6-13)27(25,26)24-12-16(15-3-1-2-4-18(15)24)17-9-10-22-19(21)23-17/h1-10,12H,(H2,21,22,23)
InChIKeyKIFMGSMLZGCTRJ-UHFFFAOYSA-N
XLogP2.79
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
3-(4-Indazol-1-ylpyrimidin-2-ylamino)-benzenesulfonamide
CID 24959532
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
CID 52933587
N-(5-(3-cyanoimidazo(1,2-a)pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936848
N-(5-(3-(3-Cyanophenyl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936961
4-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]ethyl]benzenesulfonamide
CID 59177061
4-cyano-N-[(1R)-1-(6-cyclopropyl-1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 59177244
4-cyano-N-[(1R)-1-(1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 59177290
6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66730677

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile (CID 118737092) is 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile?
The InChIKey is KIFMGSMLZGCTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2S/c20-11-13-5-7-14(8-6-13)27(25,26)24-12-16(15-3-1-2-4-18(15)24)17-9-10-22-19(21)23-17/h1-10,12H,(H2,21,22,23).
What are the key properties of 4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile?
4-[3-(2-aminopyrimidin-4-yl)indol-1-yl]sulfonylbenzonitrile has a molecular weight of 375.41 g/mol, XLogP of 2.79, 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)indol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 118737092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).