3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

C30H34F4N8OS — CID 159564595

About 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane

3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 159564595) has the molecular formula C30H34F4N8OS and a molecular weight of 630.72 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 159564595
• Molecular Formula: C30H34F4N8OS
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(NC5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C30H32F4N8O.H2S/c1-18(21-4-3-5-22-27(29(43)35-2)23(31)15-38-28(21)22)13-36-26-12-24(39-17-40-26)19-6-7-25(37-14-19)41-20-8-10-42(11-9-20)16-30(32,33)34;/h3-7,12,14-15,17-18,20H,8-11,13,16H2,1-2H3,(H,35,43)(H,37,41)(H,36,39,40);1H2/t18-;/m1./s1
• InChIKey: MHAQMDSYAGOGQJ-GMUIIQOCSA-N
• XLogP: 5.35
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 159564595) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

What is the SMILES notation for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The canonical SMILES for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(NC5CCN(CC(F)(F)F)CC5)nc4)ncn3)cccc12.S.

What is the InChIKey of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The InChIKey is MHAQMDSYAGOGQJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C30H32F4N8O.H2S/c1-18(21-4-3-5-22-27(29(43)35-2)23(31)15-38-28(21)22)13-36-26-12-24(39-17-40-26)19-6-7-25(37-14-19)41-20-8-10-42(11-9-20)16-30(32,33)34;/h3-7,12,14-15,17-18,20H,8-11,13,16H2,1-2H3,(H,35,43)(H,37,41)(H,36,39,40);1H2/t18-;/m1./s1.

What are the key properties of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 630.72 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159564595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).