3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide

C28H25FN10O2 — CID 137280217

About 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide

3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 137280217) has the molecular formula C28H25FN10O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide
• PubChem CID: 137280217
• Molecular Formula: C28H25FN10O2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide
• SMILES: C/N=C/c1ncc(Nc2cc(C)nc(-c3cnc(C(=O)NCc4ccc(-c5ccc(OC)nc5)nc4)c(F)c3)n2)[nH]1
• InChI: InChI=1S/C28H25FN10O2/c1-16-8-22(37-24-15-32-23(38-24)14-30-2)39-27(36-16)19-9-20(29)26(34-13-19)28(40)35-11-17-4-6-21(31-10-17)18-5-7-25(41-3)33-12-18/h4-10,12-15H,11H2,1-3H3,(H,32,38)(H,35,40)(H,36,37,39)/b30-14+
• InChIKey: MVZGZSZLMNPDML-AMVVHIIESA-N
• XLogP: 3.90
• TPSA: 155.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 137280217) is 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide is C/N=C/c1ncc(Nc2cc(C)nc(-c3cnc(C(=O)NCc4ccc(-c5ccc(OC)nc5)nc4)c(F)c3)n2)[nH]1.

What is the InChIKey of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide?

The InChIKey is MVZGZSZLMNPDML-AMVVHIIESA-N. The full InChI is InChI=1S/C28H25FN10O2/c1-16-8-22(37-24-15-32-23(38-24)14-30-2)39-27(36-16)19-9-20(29)26(34-13-19)28(40)35-11-17-4-6-21(31-10-17)18-5-7-25(41-3)33-12-18/h4-10,12-15H,11H2,1-3H3,(H,32,38)(H,35,40)(H,36,37,39)/b30-14+.

What are the key properties of 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide?

3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]-5-[4-methyl-6-[[2-(methyliminomethyl)-1H-imidazol-5-yl]amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137280217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).