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

C23H23ClN6O4S — CID 154640741

IUPACethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIInChI=1S/C23H23ClN6O4S/c1-4-34-22(31)20-13(2)26-19-11-14(9-10-15(19)20)27-23-25-12-16(24)21(29-23)28-17-7-5-6-8-18(17)30-35(3,32)33/h5-12,26,30H,4H2,1-3H3,(H2,25,27,28,29)
InChIKeyGHWNFKOFYDRLCG-UHFFFAOYSA-N
MW515.00 g/mol
LogP4.96
Rot. Bonds8

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

ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (PubChem CID 154640741) has the molecular formula C23H23ClN6O4S and a molecular weight of 515.00 g/mol. Its IUPAC name is ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
PubChem CID154640741
Molecular FormulaC23H23ClN6O4S
Molecular Weight515.00 g/mol
Exact Mass514.12
IUPAC Nameethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIInChI=1S/C23H23ClN6O4S/c1-4-34-22(31)20-13(2)26-19-11-14(9-10-15(19)20)27-23-25-12-16(24)21(29-23)28-17-7-5-6-8-18(17)30-35(3,32)33/h5-12,26,30H,4H2,1-3H3,(H2,25,27,28,29)
InChIKeyGHWNFKOFYDRLCG-UHFFFAOYSA-N
XLogP4.96
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N-[2-[[5-chloro-2-[[3-(oxan-4-yl)-2H-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544697
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
CID 67264479
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-N,N,4-trimethylbenzamide
CID 51347224
[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66886013
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
CID 46946396

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate (CID 154640741) is ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12.
What is the InChIKey of ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is GHWNFKOFYDRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S/c1-4-34-22(31)20-13(2)26-19-11-14(9-10-15(19)20)27-23-25-12-16(24)21(29-23)28-17-7-5-6-8-18(17)30-35(3,32)33/h5-12,26,30H,4H2,1-3H3,(H2,25,27,28,29).
What are the key properties of ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate?
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 515.00 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 154640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).