3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one

C30H35F2N7O2S — CID 176707806

IUPAC3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one
SMILESCCc1ncc(N2CCN(c3c(F)c4c(C(CF)Nc5ccc(C)nc5S(C)=O)cc(C)cc4c(=O)n3C)CC2)cn1
InChIInChI=1S/C30H35F2N7O2S/c1-6-25-33-16-20(17-34-25)38-9-11-39(12-10-38)29-27(32)26-21(13-18(2)14-22(26)30(40)37(29)4)24(15-31)36-23-8-7-19(3)35-28(23)42(5)41/h7-8,13-14,16-17,24,36H,6,9-12,15H2,1-5H3
InChIKeyLXLDPFPMNMXAGY-UHFFFAOYSA-N
MW595.72 g/mol
LogP4.23
Rot. Bonds8

About 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one

3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one (PubChem CID 176707806) has the molecular formula C30H35F2N7O2S and a molecular weight of 595.72 g/mol. Its IUPAC name is 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one
PubChem CID176707806
Molecular FormulaC30H35F2N7O2S
Molecular Weight595.72 g/mol
Exact Mass595.25
IUPAC Name3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one
SMILESCCc1ncc(N2CCN(c3c(F)c4c(C(CF)Nc5ccc(C)nc5S(C)=O)cc(C)cc4c(=O)n3C)CC2)cn1
InChIInChI=1S/C30H35F2N7O2S/c1-6-25-33-16-20(17-34-25)38-9-11-39(12-10-38)29-27(32)26-21(13-18(2)14-22(26)30(40)37(29)4)24(15-31)36-23-8-7-19(3)35-28(23)42(5)41/h7-8,13-14,16-17,24,36H,6,9-12,15H2,1-5H3
InChIKeyLXLDPFPMNMXAGY-UHFFFAOYSA-N
XLogP4.23
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one with MolForge

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Related Compounds

2-Ethyl-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166176929
6-[5-Fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 168270451
6-[5-Fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168297332
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methylphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 58072646
[4-[6-Ethyl-5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 58073027
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392513
2-fluoro-N-(6-(methylsulfonyl)-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393356
N-(6-acetyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393366
N-(6-acetyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393390
3-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-N-methyl-2-phenyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxamide
CID 118393548
3-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-2-phenyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxamide
CID 118393573
4-(5-(2-Fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-3-yl)piperazine-1-carboxamide
CID 118393763

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one?
The IUPAC name of 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one (CID 176707806) is 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one.
What is the SMILES notation for 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one?
The canonical SMILES for 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one is CCc1ncc(N2CCN(c3c(F)c4c(C(CF)Nc5ccc(C)nc5S(C)=O)cc(C)cc4c(=O)n3C)CC2)cn1.
What is the InChIKey of 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one?
The InChIKey is LXLDPFPMNMXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2S/c1-6-25-33-16-20(17-34-25)38-9-11-39(12-10-38)29-27(32)26-21(13-18(2)14-22(26)30(40)37(29)4)24(15-31)36-23-8-7-19(3)35-28(23)42(5)41/h7-8,13-14,16-17,24,36H,6,9-12,15H2,1-5H3.
What are the key properties of 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one?
3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one has a molecular weight of 595.72 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylpyrimidin-5-yl)piperazin-1-yl]-4-fluoro-5-[2-fluoro-1-[(6-methyl-2-methylsulfinyl-3-pyridinyl)amino]ethyl]-2,7-dimethylisoquinolin-1-one is sourced from PubChem (CID 176707806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).