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

C24H25FN6OS — CID 158832557

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

5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 158832557) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 158832557
• Molecular Formula: C24H25FN6OS
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.18
• IUPAC Name: 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(C)c4)ncn3)ccc(F)c12.S
• InChI: InChI=1S/C24H23FN6O.H2S/c1-14-8-16(12-27-10-14)20-9-21(31-13-30-20)29-11-15(2)17-4-5-19(25)22-18(24(32)26-3)6-7-28-23(17)22;/h4-10,12-13,15H,11H2,1-3H3,(H,26,32)(H,29,30,31);1H2/t15-;/m1./s1
• InChIKey: IXFOSLSLULGUQS-XFULWGLBSA-N
• XLogP: 4.22
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 158832557) is 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

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

The canonical SMILES for 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(C)c4)ncn3)ccc(F)c12.S.

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

The InChIKey is IXFOSLSLULGUQS-XFULWGLBSA-N. The full InChI is InChI=1S/C24H23FN6O.H2S/c1-14-8-16(12-27-10-14)20-9-21(31-13-30-20)29-11-15(2)17-4-5-19(25)22-18(24(32)26-3)6-7-28-23(17)22;/h4-10,12-13,15H,11H2,1-3H3,(H,26,32)(H,29,30,31);1H2/t15-;/m1./s1.

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

5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 464.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-8-[(2S)-1-[[6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158832557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).