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

C25H27FN6OS — CID 123482609

IUPAC3-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
SMILESCCC(c1cccc2c(C(=O)NC)c(F)cnc12)C(C)CNc1cc(-c2cnc(C)s2)ncn1
InChIInChI=1S/C25H27FN6OS/c1-5-16(17-7-6-8-18-23(25(33)27-4)19(26)11-30-24(17)18)14(2)10-29-22-9-20(31-13-32-22)21-12-28-15(3)34-21/h6-9,11-14,16H,5,10H2,1-4H3,(H,27,33)(H,29,31,32)
InChIKeyZWKBELDYHCHIDH-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.20
Rot. Bonds8

About 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

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 (PubChem CID 123482609) has the molecular formula C25H27FN6OS and a molecular weight of 478.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123482609
Molecular FormulaC25H27FN6OS
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Name3-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
SMILESCCC(c1cccc2c(C(=O)NC)c(F)cnc12)C(C)CNc1cc(-c2cnc(C)s2)ncn1
InChIInChI=1S/C25H27FN6OS/c1-5-16(17-7-6-8-18-23(25(33)27-4)19(26)11-30-24(17)18)14(2)10-29-22-9-20(31-13-32-22)21-12-28-15(3)34-21/h6-9,11-14,16H,5,10H2,1-4H3,(H,27,33)(H,29,31,32)
InChIKeyZWKBELDYHCHIDH-UHFFFAOYSA-N
XLogP5.20
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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-[(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
3-fluoro-8-[1-[[6-(furan-2-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]-N-methylquinoline-4-carboxamide
CID 123873085
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
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
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
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-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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(c1cccc2c(C(=O)NC)c(F)cnc12)C(C)CNc1cc(-c2cnc(C)s2)ncn1.
What is the InChIKey of 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?
The InChIKey is ZWKBELDYHCHIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS/c1-5-16(17-7-6-8-18-23(25(33)27-4)19(26)11-30-24(17)18)14(2)10-29-22-9-20(31-13-32-22)21-12-28-15(3)34-21/h6-9,11-14,16H,5,10H2,1-4H3,(H,27,33)(H,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 478.60 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123482609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).