5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one

C30H37FN8O2S — CID 176707427

IUPAC5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one
SMILESCN=S(C)(=O)c1nc(C)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnc(C)nc4)CC3)c(F)c12
InChIInChI=1S/C30H37FN8O2S/c1-18-14-23(20(3)36-25-9-8-19(2)35-28(25)42(7,41)32-5)26-24(15-18)30(40)37(6)29(27(26)31)39-12-10-38(11-13-39)22-16-33-21(4)34-17-22/h8-9,14-17,20,36H,10-13H2,1-7H3/t20-,42?/m1/s1
InChIKeyNYRGPMMLXDCRCZ-QPOQTVOPSA-N
MW592.75 g/mol
LogP4.37
Rot. Bonds6

About 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one

5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one (PubChem CID 176707427) has the molecular formula C30H37FN8O2S and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one.

Molecular Properties

Compound Name5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one
PubChem CID176707427
Molecular FormulaC30H37FN8O2S
Molecular Weight592.75 g/mol
Exact Mass592.27
IUPAC Name5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one
SMILESCN=S(C)(=O)c1nc(C)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnc(C)nc4)CC3)c(F)c12
InChIInChI=1S/C30H37FN8O2S/c1-18-14-23(20(3)36-25-9-8-19(2)35-28(25)42(7,41)32-5)26-24(15-18)30(40)37(6)29(27(26)31)39-12-10-38(11-13-39)22-16-33-21(4)34-17-22/h8-9,14-17,20,36H,10-13H2,1-7H3/t20-,42?/m1/s1
InChIKeyNYRGPMMLXDCRCZ-QPOQTVOPSA-N
XLogP4.37
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
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)-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
6-[5-Fluoro-2-[[5-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542189
4,4-Dimethyl-6-[2-[[2-(methylsulfonylmethyl)-4-pyridinyl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081006
4-[[4-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 45988073
3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 11948127
8-Ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 54755551
3-[2-{[3-(diethylamino)propyl]amino}-8-(2,6-difluorophenyl)-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-3-pyridinylbenzamide
CID 57434574
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-4-ylbenzamide
CID 59208016
3-(8-(2,6-difluorophenyl)-2-{[2-(dimethylamino)ethyl]amino}-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)-4-methyl-N-1,3-thiazol-2-ylbenzamide
CID 59208021

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one?
The IUPAC name of 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one (CID 176707427) is 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one.
What is the SMILES notation for 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one?
The canonical SMILES for 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one is CN=S(C)(=O)c1nc(C)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(N3CCN(c4cnc(C)nc4)CC3)c(F)c12.
What is the InChIKey of 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one?
The InChIKey is NYRGPMMLXDCRCZ-QPOQTVOPSA-N. The full InChI is InChI=1S/C30H37FN8O2S/c1-18-14-23(20(3)36-25-9-8-19(2)35-28(25)42(7,41)32-5)26-24(15-18)30(40)37(6)29(27(26)31)39-12-10-38(11-13-39)22-16-33-21(4)34-17-22/h8-9,14-17,20,36H,10-13H2,1-7H3/t20-,42?/m1/s1.
What are the key properties of 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one?
5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one has a molecular weight of 592.75 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[2-(N,S-dimethylsulfonimidoyl)-6-methyl-3-pyridinyl]amino]ethyl]-4-fluoro-2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]isoquinolin-1-one is sourced from PubChem (CID 176707427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).