3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

C22H23FN6O2S2 — CID 159432586

IUPAC3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4csc(OC)n4)ncn3)cccc12.S
InChIInChI=1S/C22H21FN6O2S.H2S/c1-12(8-25-18-7-16(27-11-28-18)17-10-32-22(29-17)31-3)13-5-4-6-14-19(21(30)24-2)15(23)9-26-20(13)14;/h4-7,9-12H,8H2,1-3H3,(H,24,30)(H,25,27,28);1H2/t12-;/m1./s1
InChIKeyLRECLZOBOJOZTL-UTONKHPSSA-N
MW486.60 g/mol
LogP3.98
Rot. Bonds7

About 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 159432586) has the molecular formula C22H23FN6O2S2 and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
PubChem CID159432586
Molecular FormulaC22H23FN6O2S2
Molecular Weight486.60 g/mol
Exact Mass486.13
IUPAC Name3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4csc(OC)n4)ncn3)cccc12.S
InChIInChI=1S/C22H21FN6O2S.H2S/c1-12(8-25-18-7-16(27-11-28-18)17-10-32-22(29-17)31-3)13-5-4-6-14-19(21(30)24-2)15(23)9-26-20(13)14;/h4-7,9-12H,8H2,1-3H3,(H,24,30)(H,25,27,28);1H2/t12-;/m1./s1
InChIKeyLRECLZOBOJOZTL-UTONKHPSSA-N
XLogP3.98
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane with MolForge

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Related Compounds

8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159649192
8-[(2S)-1-[[6-(2-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 157138895
8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159938053
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158609573
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157420857
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
8-[1-[[6-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 123462947
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 162143678
3-fluoro-N-methyl-8-[2-methyl-1-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]pentan-3-yl]quinoline-4-carboxamide
CID 123482609
3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 159564595
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
3-fluoro-8-[(2S)-1-[[6-[6-[[1-(2-fluoropropyl)piperidin-4-yl]-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 121440611

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The IUPAC name of 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 159432586) is 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.
What is the SMILES notation for 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The canonical SMILES for 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4csc(OC)n4)ncn3)cccc12.S.
What is the InChIKey of 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
The InChIKey is LRECLZOBOJOZTL-UTONKHPSSA-N. The full InChI is InChI=1S/C22H21FN6O2S.H2S/c1-12(8-25-18-7-16(27-11-28-18)17-10-32-22(29-17)31-3)13-5-4-6-14-19(21(30)24-2)15(23)9-26-20(13)14;/h4-7,9-12H,8H2,1-3H3,(H,24,30)(H,25,27,28);1H2/t12-;/m1./s1.
What are the key properties of 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?
3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 486.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159432586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).