4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid

C24H24FN5O4S — CID 156759985

IUPAC4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid
SMILESCc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(NS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C24H24FN5O4S/c1-14-4-7-19(25)23-18(14)10-15(2)30(23)9-8-26-22-12-20(27-13-28-22)16-5-6-17(24(31)32)21(11-16)29-35(3,33)34/h4-7,10-13,29H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeyOFEDLSHDTYOHRZ-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.04
Rot. Bonds8

About 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid

4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid (PubChem CID 156759985) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid
PubChem CID156759985
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid
SMILESCc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(NS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C24H24FN5O4S/c1-14-4-7-19(25)23-18(14)10-15(2)30(23)9-8-26-22-12-20(27-13-28-22)16-5-6-17(24(31)32)21(11-16)29-35(3,33)34/h4-7,10-13,29H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)
InChIKeyOFEDLSHDTYOHRZ-UHFFFAOYSA-N
XLogP4.04
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid with MolForge

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Related Compounds

4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
2-(methylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 135462419
2-(ethylamino)-3-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 135548222
4-[2-Amino-4-(1-methyl-1H-indol-3-yl)pyrimidin-5-yl]benzoic acid
CID 45269115
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118729192
6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylic acid
CID 154640755
2-[[1-(Pyrimidin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172843497
US11839613, Example 127
CID 135380540
US11839613, Example 331
CID 151355705
3-[[4-(1-Methylindol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 165177120

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid (CID 156759985) is 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid is Cc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c(NS(C)(=O)=O)c2)ncn1.
What is the InChIKey of 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid?
The InChIKey is OFEDLSHDTYOHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-14-4-7-19(25)23-18(14)10-15(2)30(23)9-8-26-22-12-20(27-13-28-22)16-5-6-17(24(31)32)21(11-16)29-35(3,33)34/h4-7,10-13,29H,8-9H2,1-3H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid?
4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid has a molecular weight of 497.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 156759985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).