8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

C25H27FN8OS — CID 159938053

About 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 159938053) has the molecular formula C25H27FN8OS and a molecular weight of 506.61 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 159938053
• Molecular Formula: C25H27FN8OS
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.20
• IUPAC Name: 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(NC5CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C25H25FN8O.H2S/c1-14(17-4-3-5-18-22(24(35)27-2)19(26)12-29-23(17)18)9-28-21-8-20(32-13-33-21)15-10-30-25(31-11-15)34-16-6-7-16;/h3-5,8,10-14,16H,6-7,9H2,1-2H3,(H,27,35)(H,28,32,33)(H,30,31,34);1H2/t14-;/m1./s1
• InChIKey: OANANCYXBNGLGI-PFEQFJNWSA-N
• XLogP: 3.88
• TPSA: 117.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?

The IUPAC name of 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) is 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.

What is the SMILES notation for 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(NC5CC5)nc4)ncn3)cccc12.S.

What is the InChIKey of 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?

The InChIKey is OANANCYXBNGLGI-PFEQFJNWSA-N. The full InChI is InChI=1S/C25H25FN8O.H2S/c1-14(17-4-3-5-18-22(24(35)27-2)19(26)12-29-23(17)18)9-28-21-8-20(32-13-33-21)15-10-30-25(31-11-15)34-16-6-7-16;/h3-5,8,10-14,16H,6-7,9H2,1-2H3,(H,27,35)(H,28,32,33)(H,30,31,34);1H2/t14-;/m1./s1.

What are the key properties of 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane?

8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 506.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159938053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).