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

C24H24F2N6OS — CID 157284757

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

3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 157284757) has the molecular formula C24H24F2N6OS and a molecular weight of 482.56 g/mol. Its IUPAC name is 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 157284757
• Molecular Formula: C24H24F2N6OS
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.17
• IUPAC Name: 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)ccc(F)c12.S
• InChI: InChI=1S/C24H22F2N6O.H2S/c1-13(9-29-20-8-19(31-12-32-20)15-5-4-14(2)28-10-15)16-6-7-17(25)21-22(24(33)27-3)18(26)11-30-23(16)21;/h4-8,10-13H,9H2,1-3H3,(H,27,33)(H,29,31,32);1H2/t13-;/m1./s1
• InChIKey: BACBHEXWQIHRPQ-BTQNPOSSSA-N
• XLogP: 4.36
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 157284757) is 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

What is the SMILES notation for 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane?

The canonical SMILES for 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)ccc(F)c12.S.

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

The InChIKey is BACBHEXWQIHRPQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C24H22F2N6O.H2S/c1-13(9-29-20-8-19(31-12-32-20)15-5-4-14(2)28-10-15)16-6-7-17(25)21-22(24(33)27-3)18(26)11-30-23(16)21;/h4-8,10-13H,9H2,1-3H3,(H,27,33)(H,29,31,32);1H2/t13-;/m1./s1.

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

3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 482.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 157284757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).