2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide

C24H23F3N8O2S — CID 58155100

IUPAC2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1
InChIInChI=1S/C24H23F3N8O2S/c1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16/h4-14,35H,1-3H3,(H2,30,31,32,33,34)
InChIKeyPBHLIPWEIJFCNB-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.83
Rot. Bonds8

About 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide

2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 58155100) has the molecular formula C24H23F3N8O2S and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID58155100
Molecular FormulaC24H23F3N8O2S
Molecular Weight544.56 g/mol
Exact Mass544.16
IUPAC Name2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1
InChIInChI=1S/C24H23F3N8O2S/c1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16/h4-14,35H,1-3H3,(H2,30,31,32,33,34)
InChIKeyPBHLIPWEIJFCNB-UHFFFAOYSA-N
XLogP4.83
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

US10450297, Example 50
CID 57584772
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
CID 118716401
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151
3-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[(4-Pyridin-4-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347158
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
4-Methyl-6-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyridin-3-yl]-1,3,5-triazin-2-amine
CID 49785166
4-(2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)-N,N-dimethylbenzenesulfonamide
CID 52941151
2-(4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
CID 52942454

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide (CID 58155100) is 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.
What is the InChIKey of 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PBHLIPWEIJFCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2S/c1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16/h4-14,35H,1-3H3,(H2,30,31,32,33,34).
What are the key properties of 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 544.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).