2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide

C28H32FN7O2S — CID 176707106

IUPAC2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2S(N)=O)c2cc(N3CCN(c4cnc(C)nc4)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H32FN7O2S/c1-17-11-22(18(2)33-25-6-5-20(29)13-26(25)39(30)38)23-14-27(34(4)28(37)24(23)12-17)36-9-7-35(8-10-36)21-15-31-19(3)32-16-21/h5-6,11-16,18,33H,7-10,30H2,1-4H3/t18-,39?/m1/s1
InChIKeyOQYZCWSEZLLWPZ-CJCVFLICSA-N
MW549.68 g/mol
LogP3.57
Rot. Bonds6

About 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide

2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide (PubChem CID 176707106) has the molecular formula C28H32FN7O2S and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide.

Molecular Properties

Compound Name2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
PubChem CID176707106
Molecular FormulaC28H32FN7O2S
Molecular Weight549.68 g/mol
Exact Mass549.23
IUPAC Name2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2S(N)=O)c2cc(N3CCN(c4cnc(C)nc4)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H32FN7O2S/c1-17-11-22(18(2)33-25-6-5-20(29)13-26(25)39(30)38)23-14-27(34(4)28(37)24(23)12-17)36-9-7-35(8-10-36)21-15-31-19(3)32-16-21/h5-6,11-16,18,33H,7-10,30H2,1-4H3/t18-,39?/m1/s1
InChIKeyOQYZCWSEZLLWPZ-CJCVFLICSA-N
XLogP3.57
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide with MolForge

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Related Compounds

2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
CID 176707747
2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
CID 176707661
7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
CID 176707700
5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
CID 176708103
ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 176707876
7-fluoro-5-[(1R)-1-[4-fluoro-2-[(1S)-1-fluoroethyl]anilino]ethyl]-2-methyl-3-[2-(2-methylpyrimidin-5-yl)pyrimidin-5-yl]isoquinolin-1-one
CID 176707923
7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3,5-trimethyl-10-[3-methyl-1-(2-methylpyrimidin-5-yl)pyrazol-4-yl]azecin-2-one
CID 176707791
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile
CID 176707945
ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one
CID 176707993
3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one
CID 176707348
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide (CID 176707106) is 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide.
What is the SMILES notation for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The canonical SMILES for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide is Cc1cc([C@@H](C)Nc2ccc(F)cc2S(N)=O)c2cc(N3CCN(c4cnc(C)nc4)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The InChIKey is OQYZCWSEZLLWPZ-CJCVFLICSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-17-11-22(18(2)33-25-6-5-20(29)13-26(25)39(30)38)23-14-27(34(4)28(37)24(23)12-17)36-9-7-35(8-10-36)21-15-31-19(3)32-16-21/h5-6,11-16,18,33H,7-10,30H2,1-4H3/t18-,39?/m1/s1.
What are the key properties of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide has a molecular weight of 549.68 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide is sourced from PubChem (CID 176707106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).