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

C29H36FN9OS — CID 162143678

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

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 162143678) has the molecular formula C29H36FN9OS and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 162143678
• Molecular Formula: C29H36FN9OS
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.27
• IUPAC Name: 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C)CC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C29H34FN9O.H2S/c1-18(21-6-5-7-22-26(28(40)31-2)23(30)16-33-27(21)22)13-32-25-12-24(36-17-37-25)19-14-34-29(35-15-19)39(4)20-8-10-38(3)11-9-20;/h5-7,12,14-18,20H,8-11,13H2,1-4H3,(H,31,40)(H,32,36,37);1H2/t18-;/m1./s1
• InChIKey: ZKGQDBCTBUMBSF-GMUIIQOCSA-N
• XLogP: 3.84
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 162143678) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]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-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The canonical SMILES for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(N(C)C5CCN(C)CC5)nc4)ncn3)cccc12.S.

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

The InChIKey is ZKGQDBCTBUMBSF-GMUIIQOCSA-N. The full InChI is InChI=1S/C29H34FN9O.H2S/c1-18(21-6-5-7-22-26(28(40)31-2)23(30)16-33-27(21)22)13-32-25-12-24(36-17-37-25)19-14-34-29(35-15-19)39(4)20-8-10-38(3)11-9-20;/h5-7,12,14-18,20H,8-11,13H2,1-4H3,(H,31,40)(H,32,36,37);1H2/t18-;/m1./s1.

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

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 577.73 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 162143678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).