6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine

C38H39FN8O — CID 145249621

About 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine

6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine (PubChem CID 145249621) has the molecular formula C38H39FN8O and a molecular weight of 642.78 g/mol. Its IUPAC name is 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine
• PubChem CID: 145249621
• Molecular Formula: C38H39FN8O
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.32
• IUPAC Name: 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine
• SMILES: CC/N=C(\c1nc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1)c1nc(-c2cncc(CNCc3ccccc3)c2)ccc1N
• InChI: InChI=1S/C38H39FN8O/c1-4-43-37(36-32(40)13-14-33(44-36)28-17-26(23-42-24-28)22-41-21-25-9-6-5-7-10-25)38-45-34-12-8-11-31(35(34)46-38)27-18-29(39)20-30(19-27)48-16-15-47(2)3/h5-14,17-20,23-24,41H,4,15-16,21-22,40H2,1-3H3,(H,45,46)/b43-37-
• InChIKey: FTNXOSJCBBVWKO-KRVRMENKSA-N
• XLogP: 6.50
• TPSA: 117.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine?

The IUPAC name of 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine (CID 145249621) is 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine.

What is the SMILES notation for 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine?

The canonical SMILES for 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine is CC/N=C(\c1nc2c(-c3cc(F)cc(OCCN(C)C)c3)cccc2[nH]1)c1nc(-c2cncc(CNCc3ccccc3)c2)ccc1N.

What is the InChIKey of 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine?

The InChIKey is FTNXOSJCBBVWKO-KRVRMENKSA-N. The full InChI is InChI=1S/C38H39FN8O/c1-4-43-37(36-32(40)13-14-33(44-36)28-17-26(23-42-24-28)22-41-21-25-9-6-5-7-10-25)38-45-34-12-8-11-31(35(34)46-38)27-18-29(39)20-30(19-27)48-16-15-47(2)3/h5-14,17-20,23-24,41H,4,15-16,21-22,40H2,1-3H3,(H,45,46)/b43-37-.

What are the key properties of 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine?

6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine has a molecular weight of 642.78 g/mol, XLogP of 6.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(benzylamino)methyl]-3-pyridinyl]-2-[C-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-N-ethylcarbonimidoyl]pyridin-3-amine is sourced from PubChem (CID 145249621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).