3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

C23H22FN5O2S — CID 123873085

IUPAC3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(CNc3cc(-c4ccco4)ncn3)CSC)cccc12
InChIInChI=1S/C23H22FN5O2S/c1-25-23(30)21-16-6-3-5-15(22(16)27-11-17(21)24)14(12-32-2)10-26-20-9-18(28-13-29-20)19-7-4-8-31-19/h3-9,11,13-14H,10,12H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyPFAQPHYQZDWQAA-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.34
Rot. Bonds8

About 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123873085) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123873085
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(CNc3cc(-c4ccco4)ncn3)CSC)cccc12
InChIInChI=1S/C23H22FN5O2S/c1-25-23(30)21-16-6-3-5-15(22(16)27-11-17(21)24)14(12-32-2)10-26-20-9-18(28-13-29-20)19-7-4-8-31-19/h3-9,11,13-14H,10,12H2,1-2H3,(H,25,30)(H,26,28,29)
InChIKeyPFAQPHYQZDWQAA-UHFFFAOYSA-N
XLogP4.34
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]quinazoline-4-carboxamide
CID 123350740
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-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
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
8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159649192
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
8-[(2S)-1-[[6-(2-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 157138895
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
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
N-methyl-8-[1-methylsulfanyl-3-[[6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123910963
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440557

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide (CID 123873085) is 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(CNc3cc(-c4ccco4)ncn3)CSC)cccc12.
What is the InChIKey of 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is PFAQPHYQZDWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-25-23(30)21-16-6-3-5-15(22(16)27-11-17(21)24)14(12-32-2)10-26-20-9-18(28-13-29-20)19-7-4-8-31-19/h3-9,11,13-14H,10,12H2,1-2H3,(H,25,30)(H,26,28,29).
What are the key properties of 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123873085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).