4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide

C43H42N8 — CID 145432635

About 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide

4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide (PubChem CID 145432635) has the molecular formula C43H42N8 and a molecular weight of 670.87 g/mol. Its IUPAC name is 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
• PubChem CID: 145432635
• Molecular Formula: C43H42N8
• Molecular Weight: 670.87 g/mol
• Exact Mass: 670.35
• IUPAC Name: 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(N)ccc2/C(N)=N/N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H42N8/c1-4-39-48-40-29(2)26-30(3)47-42(40)50(39)28-31-20-22-32(23-21-31)38-27-36(44)24-25-37(38)41(45)49-51(46)43(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27H,4,28,44,46H2,1-3H3,(H2,45,49)
• InChIKey: MCMZHBKNDIQOLN-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.87
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?

The IUPAC name of 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide (CID 145432635) is 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide.

What is the SMILES notation for 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?

The canonical SMILES for 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(N)ccc2/C(N)=N/N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?

The InChIKey is MCMZHBKNDIQOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N8/c1-4-39-48-40-29(2)26-30(3)47-42(40)50(39)28-31-20-22-32(23-21-31)38-27-36(44)24-25-37(38)41(45)49-51(46)43(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-27H,4,28,44,46H2,1-3H3,(H2,45,49).

What are the key properties of 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?

4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide has a molecular weight of 670.87 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 145432635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).