8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane

C26H28FN7OS — CID 158905285

IUPAC8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C5CCC5)nc4)ncn3)ccc(F)c12.S
InChIInChI=1S/C26H26FN7O.H2S/c1-15(18-6-7-20(27)23-19(26(35)28-2)8-9-29-24(18)23)11-30-22-10-21(33-14-34-22)17-12-31-25(32-13-17)16-4-3-5-16;/h6-10,12-16H,3-5,11H2,1-2H3,(H,28,35)(H,30,33,34);1H2/t15-;/m1./s1
InChIKeyJFYSRJINMFDATC-XFULWGLBSA-N
MW505.62 g/mol
LogP4.58
Rot. Bonds7

About 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 158905285) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

Compound Name8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
PubChem CID158905285
Molecular FormulaC26H28FN7OS
Molecular Weight505.62 g/mol
Exact Mass505.21
IUPAC Name8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C5CCC5)nc4)ncn3)ccc(F)c12.S
InChIInChI=1S/C26H26FN7O.H2S/c1-15(18-6-7-20(27)23-19(26(35)28-2)8-9-29-24(18)23)11-30-22-10-21(33-14-34-22)17-12-31-25(32-13-17)16-4-3-5-16;/h6-10,12-16H,3-5,11H2,1-2H3,(H,28,35)(H,30,33,34);1H2/t15-;/m1./s1
InChIKeyJFYSRJINMFDATC-XFULWGLBSA-N
XLogP4.58
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane with MolForge

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Related Compounds

5-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157486204
5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982921
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 161283519
5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158832557
8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 118982861
8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123149353
5-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 160900426
5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982871
5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123373034
8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123896475
3,5-difluoro-N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 123570841
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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The IUPAC name of 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane (CID 158905285) is 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane.
What is the SMILES notation for 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The canonical SMILES for 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C5CCC5)nc4)ncn3)ccc(F)c12.S.
What is the InChIKey of 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane?
The InChIKey is JFYSRJINMFDATC-XFULWGLBSA-N. The full InChI is InChI=1S/C26H26FN7O.H2S/c1-15(18-6-7-20(27)23-19(26(35)28-2)8-9-29-24(18)23)11-30-22-10-21(33-14-34-22)17-12-31-25(32-13-17)16-4-3-5-16;/h6-10,12-16H,3-5,11H2,1-2H3,(H,28,35)(H,30,33,34);1H2/t15-;/m1./s1.
What are the key properties of 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane?
8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 505.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158905285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).