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

C27H30FN7O2S — CID 157420857

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

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 157420857) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)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-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 157420857
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)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(C5CCOCC5)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C27H28FN7O2.H2S/c1-16(19-4-3-5-20-24(27(36)29-2)21(28)14-31-25(19)20)11-30-23-10-22(34-15-35-23)18-12-32-26(33-13-18)17-6-8-37-9-7-17;/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,29,36)(H,30,34,35);1H2/t16-;/m1./s1
• InChIKey: BPJQQHLEOXTGTL-PKLMIRHRSA-N
• XLogP: 4.20
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)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-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 157420857) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)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(C5CCOCC5)nc4)ncn3)cccc12.S.

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

The InChIKey is BPJQQHLEOXTGTL-PKLMIRHRSA-N. The full InChI is InChI=1S/C27H28FN7O2.H2S/c1-16(19-4-3-5-20-24(27(36)29-2)21(28)14-31-25(19)20)11-30-23-10-22(34-15-35-23)18-12-32-26(33-13-18)17-6-8-37-9-7-17;/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,29,36)(H,30,34,35);1H2/t16-;/m1./s1.

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

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 535.65 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 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-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 157420857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).