6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid

C21H19ClN6O4S — CID 154640755

IUPAC6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)O
InChIInChI=1S/C21H19ClN6O4S/c1-11-18(20(29)30)13-8-7-12(9-17(13)24-11)25-21-23-10-14(22)19(27-21)26-15-5-3-4-6-16(15)28-33(2,31)32/h3-10,24,28H,1-2H3,(H,29,30)(H2,23,25,26,27)
InChIKeyQIKWUCIUFDCZCV-UHFFFAOYSA-N
MW486.94 g/mol
LogP4.48
Rot. Bonds7

About 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid

6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid (PubChem CID 154640755) has the molecular formula C21H19ClN6O4S and a molecular weight of 486.94 g/mol. Its IUPAC name is 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid
PubChem CID154640755
Molecular FormulaC21H19ClN6O4S
Molecular Weight486.94 g/mol
Exact Mass486.09
IUPAC Name6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)O
InChIInChI=1S/C21H19ClN6O4S/c1-11-18(20(29)30)13-8-7-12(9-17(13)24-11)25-21-23-10-14(22)19(27-21)26-15-5-3-4-6-16(15)28-33(2,31)32/h3-10,24,28H,1-2H3,(H,29,30)(H2,23,25,26,27)
InChIKeyQIKWUCIUFDCZCV-UHFFFAOYSA-N
XLogP4.48
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid?
The IUPAC name of 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid (CID 154640755) is 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid is Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)O.
What is the InChIKey of 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid?
The InChIKey is QIKWUCIUFDCZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4S/c1-11-18(20(29)30)13-8-7-12(9-17(13)24-11)25-21-23-10-14(22)19(27-21)26-15-5-3-4-6-16(15)28-33(2,31)32/h3-10,24,28H,1-2H3,(H,29,30)(H2,23,25,26,27).
What are the key properties of 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid?
6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid has a molecular weight of 486.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid is sourced from PubChem (CID 154640755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).