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

C24H24F3N7O2S — CID 157321989

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

N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 157321989) has the molecular formula C24H24F3N7O2S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 157321989
• Molecular Formula: C24H24F3N7O2S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OCC(F)(F)F)nc4)ncn3)cccc12.S
• InChI: InChI=1S/C24H22F3N7O2.H2S/c1-14(16-4-3-5-17-18(22(35)28-2)6-7-29-21(16)17)9-30-20-8-19(33-13-34-20)15-10-31-23(32-11-15)36-12-24(25,26)27;/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,28,35)(H,30,33,34);1H2/t14-;/m1./s1
• InChIKey: BEGRWQSXHHHVID-PFEQFJNWSA-N
• XLogP: 4.11
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 157321989) is N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

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

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

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

The InChIKey is BEGRWQSXHHHVID-PFEQFJNWSA-N. The full InChI is InChI=1S/C24H22F3N7O2.H2S/c1-14(16-4-3-5-17-18(22(35)28-2)6-7-29-21(16)17)9-30-20-8-19(33-13-34-20)15-10-31-23(32-11-15)36-12-24(25,26)27;/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,28,35)(H,30,33,34);1H2/t14-;/m1./s1.

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

N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 531.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 157321989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).