N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

C19H22F2N8O4S2 — CID 53353482

IUPACN-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCS(C)(=O)=O)ncn2)c1F
InChIInChI=1S/C19H22F2N8O4S2/c1-3-7-35(32,33)29-18-15(21)16(12(20)10-25-18)28-19-17(23-4-5-24-19)13-9-14(27-11-26-13)22-6-8-34(2,30)31/h4-5,9-11H,3,6-8H2,1-2H3,(H,22,26,27)(H2,24,25,28,29)
InChIKeyGUSVUXWCBQSCEW-UHFFFAOYSA-N
MW528.57 g/mol
LogP1.96
Rot. Bonds11

About N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (PubChem CID 53353482) has the molecular formula C19H22F2N8O4S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
PubChem CID53353482
Molecular FormulaC19H22F2N8O4S2
Molecular Weight528.57 g/mol
Exact Mass528.12
IUPAC NameN-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCS(C)(=O)=O)ncn2)c1F
InChIInChI=1S/C19H22F2N8O4S2/c1-3-7-35(32,33)29-18-15(21)16(12(20)10-25-18)28-19-17(23-4-5-24-19)13-9-14(27-11-26-13)22-6-8-34(2,30)31/h4-5,9-11H,3,6-8H2,1-2H3,(H,22,26,27)(H2,24,25,28,29)
InChIKeyGUSVUXWCBQSCEW-UHFFFAOYSA-N
XLogP1.96
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide with MolForge

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Related Compounds

N~2~-[2-Methyl-2-(Methylsulfonyl)propyl]-N~4~-[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]pyrimidine-2,4-Diamine
CID 90183696
2-Methyl-N-{2-[4-(Methylsulfonyl)piperidin-1-Yl]pyrimidin-4-Yl}-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 91971390
2-Ethyl-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 126720397
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-[(5-Fluoro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548355
N-cyclopentyl-5-[5-fluoro-2-[[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 126535154
5-[[4-[3-(2-Methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 151445617
US10450297, Example 75
CID 57584496
US10450297, Example 80
CID 57584530
US10450297, Example 51
CID 57584658
US10450297, Example 351
CID 57584807
N-[5-[2-[4-ethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 60141617

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (CID 53353482) is N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCS(C)(=O)=O)ncn2)c1F.
What is the InChIKey of N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is GUSVUXWCBQSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N8O4S2/c1-3-7-35(32,33)29-18-15(21)16(12(20)10-25-18)28-19-17(23-4-5-24-19)13-9-14(27-11-26-13)22-6-8-34(2,30)31/h4-5,9-11H,3,6-8H2,1-2H3,(H,22,26,27)(H2,24,25,28,29).
What are the key properties of N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 528.57 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[[3-[6-(2-methylsulfonylethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 53353482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).