[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate

C24H22N6O4S — CID 130270482

IUPAC[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate
SMILESCOS(=O)(=O)OCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4C)n3)cc21
InChIInChI=1S/C24H22N6O4S/c1-15-4-5-16(11-25)8-21(15)30-23-27-7-6-20(29-23)17-9-18(12-26)22-19(10-17)24(2,13-28-22)14-34-35(31,32)33-3/h4-10,28H,13-14H2,1-3H3,(H,27,29,30)
InChIKeyZQTFAZGIKPSOJR-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.53
Rot. Bonds7

About [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate

[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate (PubChem CID 130270482) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate.

Molecular Properties

Compound Name[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate
PubChem CID130270482
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate
SMILESCOS(=O)(=O)OCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4C)n3)cc21
InChIInChI=1S/C24H22N6O4S/c1-15-4-5-16(11-25)8-21(15)30-23-27-7-6-20(29-23)17-9-18(12-26)22-19(10-17)24(2,13-28-22)14-34-35(31,32)33-3/h4-10,28H,13-14H2,1-3H3,(H,27,29,30)
InChIKeyZQTFAZGIKPSOJR-UHFFFAOYSA-N
XLogP3.53
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate with MolForge

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Related Compounds

(3R)-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270640
[(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate
CID 130271045
5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-(2-hydroxypropan-2-yl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271001
5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271264
5-[2-[5-cyano-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271158
tert-butyl N-[3-[4-cyano-2-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate
CID 130270822
(3R)-5-[2-[5-cyano-2-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271030
(3R)-3-ethyl-5-[2-(2-methoxy-4-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 163682083
(3R)-5-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 162679935
(3R)-5-[2-[5-cyano-2-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270978
(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-5-methyl-2-(2-methylpropyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130269031
(3R)-5-[2-[[5-cyano-2-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130268788

Frequently Asked Questions

What is the IUPAC name of [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate?
The IUPAC name of [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate (CID 130270482) is [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate.
What is the SMILES notation for [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate?
The canonical SMILES for [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate is COS(=O)(=O)OCC1(C)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4C)n3)cc21.
What is the InChIKey of [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate?
The InChIKey is ZQTFAZGIKPSOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c1-15-4-5-16(11-25)8-21(15)30-23-27-7-6-20(29-23)17-9-18(12-26)22-19(10-17)24(2,13-28-22)14-34-35(31,32)33-3/h4-10,28H,13-14H2,1-3H3,(H,27,29,30).
What are the key properties of [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate?
[7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate has a molecular weight of 490.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl methyl sulfate is sourced from PubChem (CID 130270482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).