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

C24H22F2N6O — CID 118982921

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

5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982921) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982921
• Molecular Formula: C24H22F2N6O
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.18
• IUPAC Name: 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C)c(F)c4)ncn3)ccc(F)c12
• InChI: InChI=1S/C24H22F2N6O/c1-13(16-4-5-18(25)22-17(24(33)27-3)6-7-28-23(16)22)10-30-21-9-20(31-12-32-21)15-8-19(26)14(2)29-11-15/h4-9,11-13H,10H2,1-3H3,(H,27,33)(H,30,31,32)/t13-/m1/s1
• InChIKey: SCPSKGHPZZSZBB-CYBMUJFWSA-N
• XLogP: 4.25
• 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	448.48
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982921) is 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

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

The canonical SMILES for 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C)c(F)c4)ncn3)ccc(F)c12.

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

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

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

5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).