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

C29H35F2N9OS — CID 158413579

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

8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 158413579) has the molecular formula C29H35F2N9OS and a molecular weight of 595.72 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 158413579
• Molecular Formula: C29H35F2N9OS
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.27
• IUPAC Name: 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C29H33F2N9O.H2S/c1-18(21-4-3-5-22-23(28(41)32-2)6-9-33-27(21)22)13-34-26-12-24(37-17-38-26)19-14-35-29(36-15-19)39-20-7-10-40(11-8-20)16-25(30)31;/h3-6,9,12,14-15,17-18,20,25H,7-8,10-11,13,16H2,1-2H3,(H,32,41)(H,34,37,38)(H,35,36,39);1H2/t18-;/m1./s1
• InChIKey: GZPKJOPAXPIVQL-GMUIIQOCSA-N
• XLogP: 4.31
• TPSA: 120.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 158413579) is 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]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-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC5CCN(CC(F)F)CC5)nc4)ncn3)cccc12.S.

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

The InChIKey is GZPKJOPAXPIVQL-GMUIIQOCSA-N. The full InChI is InChI=1S/C29H33F2N9O.H2S/c1-18(21-4-3-5-22-23(28(41)32-2)6-9-33-27(21)22)13-34-26-12-24(37-17-38-26)19-14-35-29(36-15-19)39-20-7-10-40(11-8-20)16-25(30)31;/h3-6,9,12,14-15,17-18,20,25H,7-8,10-11,13,16H2,1-2H3,(H,32,41)(H,34,37,38)(H,35,36,39);1H2/t18-;/m1./s1.

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

8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 595.72 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158413579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).