3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide

C26H27FN6O2S — CID 123316579

IUPAC3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)C(CNc3cc(-c4ccc(OC)nc4)ncn3)SC)cccc12
InChIInChI=1S/C26H27FN6O2S/c1-15(17-6-5-7-18-24(26(34)28-2)19(27)12-31-25(17)18)21(36-4)13-29-22-10-20(32-14-33-22)16-8-9-23(35-3)30-11-16/h5-12,14-15,21H,13H2,1-4H3,(H,28,34)(H,29,32,33)
InChIKeyFQVKIWIUVSRSGP-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.54
Rot. Bonds9

About 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123316579) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123316579
Molecular FormulaC26H27FN6O2S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)C(CNc3cc(-c4ccc(OC)nc4)ncn3)SC)cccc12
InChIInChI=1S/C26H27FN6O2S/c1-15(17-6-5-7-18-24(26(34)28-2)19(27)12-31-25(17)18)21(36-4)13-29-22-10-20(32-14-33-22)16-8-9-23(35-3)30-11-16/h5-12,14-15,21H,13H2,1-4H3,(H,28,34)(H,29,32,33)
InChIKeyFQVKIWIUVSRSGP-UHFFFAOYSA-N
XLogP4.54
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050
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,2-dimethyl-8-[4-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]quinoline-4-carboxamide
CID 123266333
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-[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-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157420857
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-[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-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
CID 123873085
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-[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-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide (CID 123316579) is 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)C(CNc3cc(-c4ccc(OC)nc4)ncn3)SC)cccc12.
What is the InChIKey of 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is FQVKIWIUVSRSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-15(17-6-5-7-18-24(26(34)28-2)19(27)12-31-25(17)18)21(36-4)13-29-22-10-20(32-14-33-22)16-8-9-23(35-3)30-11-16/h5-12,14-15,21H,13H2,1-4H3,(H,28,34)(H,29,32,33).
What are the key properties of 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123316579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).