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

C27H20F2N8O — CID 135256660

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

4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 135256660) has the molecular formula C27H20F2N8O and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
• PubChem CID: 135256660
• Molecular Formula: C27H20F2N8O
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide
• SMILES: Cc1ncc(F)cc1-c1ccc(CNC(=O)c2cc(F)c(-c3nccc(Nc4cccnc4)n3)cn2)cn1
• InChI: InChI=1S/C27H20F2N8O/c1-16-20(9-18(28)13-32-16)23-5-4-17(11-33-23)12-35-27(38)24-10-22(29)21(15-34-24)26-31-8-6-25(37-26)36-19-3-2-7-30-14-19/h2-11,13-15H,12H2,1H3,(H,35,38)(H,31,36,37)
• InChIKey: HEGNPVZTNHLXJR-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide (CID 135256660) is 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide.

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

The canonical SMILES for 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is Cc1ncc(F)cc1-c1ccc(CNC(=O)c2cc(F)c(-c3nccc(Nc4cccnc4)n3)cn2)cn1.

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

The InChIKey is HEGNPVZTNHLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8O/c1-16-20(9-18(28)13-32-16)23-5-4-17(11-33-23)12-35-27(38)24-10-22(29)21(15-34-24)26-31-8-6-25(37-26)36-19-3-2-7-30-14-19/h2-11,13-15H,12H2,1H3,(H,35,38)(H,31,36,37).

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

4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[6-(5-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-(pyridin-3-ylamino)pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135256660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).