5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

C22H20FN7 — CID 152980930

About 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile

5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 152980930) has the molecular formula C22H20FN7 and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
• PubChem CID: 152980930
• Molecular Formula: C22H20FN7
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.18
• IUPAC Name: 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
• SMILES: C/N=C/C(=CN)c1ccnc(NCc2cnc(-c3ccnc(C)c3)c(C#N)c2)c1F
• InChI: InChI=1S/C22H20FN7/c1-14-7-16(3-5-27-14)21-17(9-24)8-15(11-29-21)12-30-22-20(23)19(4-6-28-22)18(10-25)13-26-2/h3-8,10-11,13H,12,25H2,1-2H3,(H,28,30)/b18-10?,26-13+
• InChIKey: KBNDVXCWTJPJCW-PXHPIERKSA-N
• XLogP: 3.47
• TPSA: 112.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile (CID 152980930) is 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is C/N=C/C(=CN)c1ccnc(NCc2cnc(-c3ccnc(C)c3)c(C#N)c2)c1F.

What is the InChIKey of 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?

The InChIKey is KBNDVXCWTJPJCW-PXHPIERKSA-N. The full InChI is InChI=1S/C22H20FN7/c1-14-7-16(3-5-27-14)21-17(9-24)8-15(11-29-21)12-30-22-20(23)19(4-6-28-22)18(10-25)13-26-2/h3-8,10-11,13H,12,25H2,1-2H3,(H,28,30)/b18-10?,26-13+.

What are the key properties of 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile?

5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 152980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).