3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

C28H23FN8O2 — CID 135256662

About 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide

3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256662) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
• PubChem CID: 135256662
• Molecular Formula: C28H23FN8O2
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
• SMILES: COc1ccc(-c2ccc(CNC(=O)c3ncc(-c4ncc(C)c(Nc5cccnc5)n4)cc3F)cn2)cn1
• InChI: InChI=1S/C28H23FN8O2/c1-17-11-34-27(37-26(17)36-21-4-3-9-30-16-21)20-10-22(29)25(33-15-20)28(38)35-13-18-5-7-23(31-12-18)19-6-8-24(39-2)32-14-19/h3-12,14-16H,13H2,1-2H3,(H,35,38)(H,34,36,37)
• InChIKey: CBRWSTKFDGCASK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 127.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256662) is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is COc1ccc(-c2ccc(CNC(=O)c3ncc(-c4ncc(C)c(Nc5cccnc5)n4)cc3F)cn2)cn1.

What is the InChIKey of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?

The InChIKey is CBRWSTKFDGCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-17-11-34-27(37-26(17)36-21-4-3-9-30-16-21)20-10-22(29)25(33-15-20)28(38)35-13-18-5-7-23(31-12-18)19-6-8-24(39-2)32-14-19/h3-12,14-16H,13H2,1-2H3,(H,35,38)(H,34,36,37).

What are the key properties of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide?

3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[5-methyl-4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).