2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile

C25H28FN5O2S — CID 176707747

IUPAC2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C#N)c2cc(N3CCN(S(C)=O)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C25H28FN5O2S/c1-16-11-20(17(2)28-23-6-5-19(26)13-18(23)15-27)21-14-24(29(3)25(32)22(21)12-16)30-7-9-31(10-8-30)34(4)33/h5-6,11-14,17,28H,7-10H2,1-4H3/t17-,34?/m1/s1
InChIKeyLQROHATUSMXXCQ-DZKOEQQVSA-N
MW481.60 g/mol
LogP3.45
Rot. Bonds5

About 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile

2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile (PubChem CID 176707747) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
PubChem CID176707747
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2C#N)c2cc(N3CCN(S(C)=O)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C25H28FN5O2S/c1-16-11-20(17(2)28-23-6-5-19(26)13-18(23)15-27)21-14-24(29(3)25(32)22(21)12-16)30-7-9-31(10-8-30)34(4)33/h5-6,11-14,17,28H,7-10H2,1-4H3/t17-,34?/m1/s1
InChIKeyLQROHATUSMXXCQ-DZKOEQQVSA-N
XLogP3.45
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
CID 176707661
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
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
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
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
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
CID 133328227
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
5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile
CID 178041119

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile (CID 176707747) is 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile is Cc1cc([C@@H](C)Nc2ccc(F)cc2C#N)c2cc(N3CCN(S(C)=O)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile?
The InChIKey is LQROHATUSMXXCQ-DZKOEQQVSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-16-11-20(17(2)28-23-6-5-19(26)13-18(23)15-27)21-14-24(29(3)25(32)22(21)12-16)30-7-9-31(10-8-30)34(4)33/h5-6,11-14,17,28H,7-10H2,1-4H3/t17-,34?/m1/s1.
What are the key properties of 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile?
2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile has a molecular weight of 481.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 176707747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).