2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid

C36H36N8O3 — CID 139573258

About 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid

2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid (PubChem CID 139573258) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid
• PubChem CID: 139573258
• Molecular Formula: C36H36N8O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.29
• IUPAC Name: 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid
• SMILES: Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1cccc(Nc2nccc3cc(CNCC(=O)O)cnc23)c1C
• InChI: InChI=1S/C36H36N8O3/c1-22-28(5-3-7-30(22)43-35-33-26(9-11-39-35)15-24(19-41-33)17-37-13-14-45)29-6-4-8-31(23(29)2)44-36-34-27(10-12-40-36)16-25(20-42-34)18-38-21-32(46)47/h3-12,15-16,19-20,37-38,45H,13-14,17-18,21H2,1-2H3,(H,39,43)(H,40,44)(H,46,47)
• InChIKey: POCCRNNCIFVUTF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 157.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid?

The IUPAC name of 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid (CID 139573258) is 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid.

What is the SMILES notation for 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid?

The canonical SMILES for 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid is Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1cccc(Nc2nccc3cc(CNCC(=O)O)cnc23)c1C.

What is the InChIKey of 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid?

The InChIKey is POCCRNNCIFVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3/c1-22-28(5-3-7-30(22)43-35-33-26(9-11-39-35)15-24(19-41-33)17-37-13-14-45)29-6-4-8-31(23(29)2)44-36-34-27(10-12-40-36)16-25(20-42-34)18-38-21-32(46)47/h3-12,15-16,19-20,37-38,45H,13-14,17-18,21H2,1-2H3,(H,39,43)(H,40,44)(H,46,47).

What are the key properties of 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid?

2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid has a molecular weight of 628.74 g/mol, XLogP of 5.60, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 139573258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).