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

C26H27FN6O3S — CID 160900426

About 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

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 (PubChem CID 160900426) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160900426
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 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
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)ccc(F)c12.S
• InChI: InChI=1S/C26H25FN6O3.H2S/c1-15(17-4-5-19(27)23-18(25(34)28-2)7-8-29-24(17)23)10-31-22-9-20(32-14-33-22)16-3-6-21(30-11-16)26(35)12-36-13-26;/h3-9,11,14-15,35H,10,12-13H2,1-2H3,(H,28,34)(H,31,32,33);1H2/t15-;/m1./s1
• InChIKey: SPKUOMAZHNPPID-XFULWGLBSA-N
• XLogP: 3.13
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)ccc(F)c12.S.

What is the InChIKey of 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?

The InChIKey is SPKUOMAZHNPPID-XFULWGLBSA-N. The full InChI is InChI=1S/C26H25FN6O3.H2S/c1-15(17-4-5-19(27)23-18(25(34)28-2)7-8-29-24(17)23)10-31-22-9-20(32-14-33-22)16-3-6-21(30-11-16)26(35)12-36-13-26;/h3-9,11,14-15,35H,10,12-13H2,1-2H3,(H,28,34)(H,31,32,33);1H2/t15-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 522.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).