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

C28H33F2N9OS — CID 160570529

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

8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 160570529) has the molecular formula C28H33F2N9OS and a molecular weight of 581.70 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 160570529
• Molecular Formula: C28H33F2N9OS
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.25
• IUPAC Name: 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C28H31F2N9O.H2S/c1-18(20-4-3-5-21-22(27(40)31-2)6-7-32-26(20)21)13-33-25-12-23(36-17-37-25)19-14-34-28(35-15-19)39-10-8-38(9-11-39)16-24(29)30;/h3-7,12,14-15,17-18,24H,8-11,13,16H2,1-2H3,(H,31,40)(H,33,36,37);1H2/t18-;/m1./s1
• InChIKey: RAMIDOIYBYOSLE-GMUIIQOCSA-N
• XLogP: 3.56
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 160570529) is 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

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

The canonical SMILES for 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.S.

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

The InChIKey is RAMIDOIYBYOSLE-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H31F2N9O.H2S/c1-18(20-4-3-5-21-22(27(40)31-2)6-7-32-26(20)21)13-33-25-12-23(36-17-37-25)19-14-34-28(35-15-19)39-10-8-38(9-11-39)16-24(29)30;/h3-7,12,14-15,17-18,24H,8-11,13,16H2,1-2H3,(H,31,40)(H,33,36,37);1H2/t18-;/m1./s1.

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

8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 581.70 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 160570529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).