5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

C20H18ClN5OS — CID 156576297

IUPAC5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c(C)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C20H18ClN5OS/c1-12-18(15-5-3-4-6-17(15)24-12)19-16(21)11-23-20(26-19)25-13-7-9-14(10-8-13)28(2,22)27/h3-11,22,24H,1-2H3,(H,23,25,26)
InChIKeyJWUBVFKGZZYAEO-UHFFFAOYSA-N
MW411.92 g/mol
LogP5.37
Rot. Bonds4

About 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (PubChem CID 156576297) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
PubChem CID156576297
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c(C)[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C20H18ClN5OS/c1-12-18(15-5-3-4-6-17(15)24-12)19-16(21)11-23-20(26-19)25-13-7-9-14(10-8-13)28(2,22)27/h3-11,22,24H,1-2H3,(H,23,25,26)
InChIKeyJWUBVFKGZZYAEO-UHFFFAOYSA-N
XLogP5.37
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.92
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (CID 156576297) is 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c(C)[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The InChIKey is JWUBVFKGZZYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-12-18(15-5-3-4-6-17(15)24-12)19-16(21)11-23-20(26-19)25-13-7-9-14(10-8-13)28(2,22)27/h3-11,22,24H,1-2H3,(H,23,25,26).
What are the key properties of 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine has a molecular weight of 411.92 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methyl-1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 156576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).