N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide

C35H38FN9O — CID 137092898

About N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide

N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide (PubChem CID 137092898) has the molecular formula C35H38FN9O and a molecular weight of 619.75 g/mol. Its IUPAC name is N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide
• PubChem CID: 137092898
• Molecular Formula: C35H38FN9O
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.32
• IUPAC Name: N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide
• SMILES: [H]/N=C(/c1nc2c(-c3cc(F)cc(NCCN(C)C)c3)cncc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)C3CCC3)c2)cnc1N
• InChI: InChI=1S/C35H38FN9O/c1-4-20-10-22(13-27(11-20)42-35(46)21-6-5-7-21)24-15-28(33(38)41-17-24)31(37)34-43-30-19-39-18-29(32(30)44-34)23-12-25(36)16-26(14-23)40-8-9-45(2)3/h10-19,21,37,40H,4-9H2,1-3H3,(H2,38,41)(H,42,46)(H,43,44)/b37-31+
• InChIKey: BFITZQHFMVOIRI-USLOJTSYSA-N
• XLogP: 6.10
• TPSA: 148.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
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 N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide?

The IUPAC name of N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide (CID 137092898) is N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide?

The canonical SMILES for N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide is [H]/N=C(/c1nc2c(-c3cc(F)cc(NCCN(C)C)c3)cncc2[nH]1)c1cc(-c2cc(CC)cc(NC(=O)C3CCC3)c2)cnc1N.

What is the InChIKey of N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide?

The InChIKey is BFITZQHFMVOIRI-USLOJTSYSA-N. The full InChI is InChI=1S/C35H38FN9O/c1-4-20-10-22(13-27(11-20)42-35(46)21-6-5-7-21)24-15-28(33(38)41-17-24)31(37)34-43-30-19-39-18-29(32(30)44-34)23-12-25(36)16-26(14-23)40-8-9-45(2)3/h10-19,21,37,40H,4-9H2,1-3H3,(H2,38,41)(H,42,46)(H,43,44)/b37-31+.

What are the key properties of N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide?

N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide has a molecular weight of 619.75 g/mol, XLogP of 6.10, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide is sourced from PubChem (CID 137092898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).