N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H22F2N6O2S — CID 118302662

IUPACN-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCc1c(-c2ccnc(Nc3ccnc(C)n3)c2)cnc(C)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F2N6O2S/c1-4-18-19(16-7-9-28-23(11-16)31-22-8-10-27-15(3)30-22)13-29-14(2)24(18)32-35(33,34)21-6-5-17(25)12-20(21)26/h5-13,32H,4H2,1-3H3,(H,27,28,30,31)
InChIKeyKDPVVEDTDTYDOJ-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.94
Rot. Bonds7

About N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118302662) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID118302662
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC NameN-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCc1c(-c2ccnc(Nc3ccnc(C)n3)c2)cnc(C)c1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H22F2N6O2S/c1-4-18-19(16-7-9-28-23(11-16)31-22-8-10-27-15(3)30-22)13-29-14(2)24(18)32-35(33,34)21-6-5-17(25)12-20(21)26/h5-13,32H,4H2,1-3H3,(H,27,28,30,31)
InChIKeyKDPVVEDTDTYDOJ-UHFFFAOYSA-N
XLogP4.94
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118302662) is N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCc1c(-c2ccnc(Nc3ccnc(C)n3)c2)cnc(C)c1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is KDPVVEDTDTYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-4-18-19(16-7-9-28-23(11-16)31-22-8-10-27-15(3)30-22)13-29-14(2)24(18)32-35(33,34)21-6-5-17(25)12-20(21)26/h5-13,32H,4H2,1-3H3,(H,27,28,30,31).
What are the key properties of N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 496.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118302662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).