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

C22H21ClN6O4S — CID 154640736

IUPACmethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIInChI=1S/C22H21ClN6O4S/c1-12-19(21(30)33-2)14-9-8-13(10-18(14)25-12)26-22-24-11-15(23)20(28-22)27-16-6-4-5-7-17(16)29-34(3,31)32/h4-11,25,29H,1-3H3,(H2,24,26,27,28)
InChIKeyGSJSESJVCUOSQX-UHFFFAOYSA-N
MW500.97 g/mol
LogP4.57
Rot. Bonds7

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

methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (PubChem CID 154640736) has the molecular formula C22H21ClN6O4S and a molecular weight of 500.97 g/mol. Its IUPAC name is methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
PubChem CID154640736
Molecular FormulaC22H21ClN6O4S
Molecular Weight500.97 g/mol
Exact Mass500.10
IUPAC Namemethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIInChI=1S/C22H21ClN6O4S/c1-12-19(21(30)33-2)14-9-8-13(10-18(14)25-12)26-22-24-11-15(23)20(28-22)27-16-6-4-5-7-17(16)29-34(3,31)32/h4-11,25,29H,1-3H3,(H2,24,26,27,28)
InChIKeyGSJSESJVCUOSQX-UHFFFAOYSA-N
XLogP4.57
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (CID 154640736) is methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12.
What is the InChIKey of methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is GSJSESJVCUOSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4S/c1-12-19(21(30)33-2)14-9-8-13(10-18(14)25-12)26-22-24-11-15(23)20(28-22)27-16-6-4-5-7-17(16)29-34(3,31)32/h4-11,25,29H,1-3H3,(H2,24,26,27,28).
What are the key properties of methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 500.97 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 154640736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).