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

C25H25FN6O3 — CID 118982871

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

5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982871) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982871
• Molecular Formula: C25H25FN6O3
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.20
• IUPAC Name: 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CO)c(OC)c4)ncn3)ccc(F)c12
• InChI: InChI=1S/C25H25FN6O3/c1-14(16-4-5-18(26)23-17(25(34)27-2)6-7-28-24(16)23)10-30-22-9-19(31-13-32-22)15-8-21(35-3)20(12-33)29-11-15/h4-9,11,13-14,33H,10,12H2,1-3H3,(H,27,34)(H,30,31,32)/t14-/m1/s1
• InChIKey: NBZKKKMLGJBHIL-CQSZACIVSA-N
• XLogP: 3.30
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982871) is 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-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-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

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

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

The InChIKey is NBZKKKMLGJBHIL-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-14(16-4-5-18(26)23-17(25(34)27-2)6-7-28-24(16)23)10-30-22-9-19(31-13-32-22)15-8-21(35-3)20(12-33)29-11-15/h4-9,11,13-14,33H,10,12H2,1-3H3,(H,27,34)(H,30,31,32)/t14-/m1/s1.

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

5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-8-[(2S)-1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).