N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide

C18H20ClFN8O2S — CID 53353483

IUPACN-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1Cl
InChIInChI=1S/C18H20ClFN8O2S/c1-3-7-31(29,30)28-17-14(19)15(11(20)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28)
InChIKeyCOEZYJZNCNAODW-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.45
Rot. Bonds9

About N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide

N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide (PubChem CID 53353483) has the molecular formula C18H20ClFN8O2S and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide
PubChem CID53353483
Molecular FormulaC18H20ClFN8O2S
Molecular Weight466.93 g/mol
Exact Mass466.11
IUPAC NameN-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1Cl
InChIInChI=1S/C18H20ClFN8O2S/c1-3-7-31(29,30)28-17-14(19)15(11(20)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28)
InChIKeyCOEZYJZNCNAODW-UHFFFAOYSA-N
XLogP3.45
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
N'-(5-((3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-chloro-2-pyridinyl)amino)-2-chloro-3-pyridinyl)-N,N-dimethylsulfamide
CID 59548288
N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)-5-chloropyridin-2-ylamino)-2-methylpyridin-3-YL)methanesulfonamide
CID 59548192
2-Amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine
CID 59548353
N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)-4-fluorobenzenesulfonamide
CID 59548448
N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)cyclopropanesulfonamide
CID 59548471
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
US10450297, Example 75
CID 57584496
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-chloro-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide
CID 71450646
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide
CID 71454238
4-[2-[(6-Chloro-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
CID 71455167
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-chloro-2-pyridinyl]amino]-2-chloro-3-pyridinyl]-N-methylmethanesulfonamide
CID 71461427

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide (CID 53353483) is N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCC)ncn2)c1Cl.
What is the InChIKey of N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is COEZYJZNCNAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN8O2S/c1-3-7-31(29,30)28-17-14(19)15(11(20)9-24-17)27-18-16(22-5-6-23-18)12-8-13(21-4-2)26-10-25-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,25,26)(H2,23,24,27,28).
What are the key properties of N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide?
N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 466.93 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[3-[6-(ethylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-5-fluoro-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 53353483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).