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

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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).