5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine

C33H33N9 — CID 123166694

About 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine

5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine (PubChem CID 123166694) has the molecular formula C33H33N9 and a molecular weight of 555.69 g/mol. Its IUPAC name is 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine
• PubChem CID: 123166694
• Molecular Formula: C33H33N9
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.29
• IUPAC Name: 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine
• SMILES: [H]/N=C(/C1=Nc2cncc(-n3cnc(C)c3)c2CC1CC)c1cc(-c2cncc(CNCc3ccccc3)c2)cnc1N
• InChI: InChI=1S/C33H33N9/c1-3-24-10-27-29(17-38-18-30(27)42-19-21(2)40-20-42)41-32(24)31(34)28-11-26(16-39-33(28)35)25-9-23(14-37-15-25)13-36-12-22-7-5-4-6-8-22/h4-9,11,14-20,24,34,36H,3,10,12-13H2,1-2H3,(H2,35,39)/b34-31+
• InChIKey: UVKCMUZLUYAETC-WUVHBKSUSA-N
• XLogP: 5.63
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine?

The IUPAC name of 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine (CID 123166694) is 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine.

What is the SMILES notation for 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine?

The canonical SMILES for 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine is [H]/N=C(/C1=Nc2cncc(-n3cnc(C)c3)c2CC1CC)c1cc(-c2cncc(CNCc3ccccc3)c2)cnc1N.

What is the InChIKey of 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine?

The InChIKey is UVKCMUZLUYAETC-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H33N9/c1-3-24-10-27-29(17-38-18-30(27)42-19-21(2)40-20-42)41-32(24)31(34)28-11-26(16-39-33(28)35)25-9-23(14-37-15-25)13-36-12-22-7-5-4-6-8-22/h4-9,11,14-20,24,34,36H,3,10,12-13H2,1-2H3,(H2,35,39)/b34-31+.

What are the key properties of 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine?

5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine has a molecular weight of 555.69 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine is sourced from PubChem (CID 123166694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).