3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide

C31H31Cl3N6O5 — CID 162377260

About 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide

3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide (PubChem CID 162377260) has the molecular formula C31H31Cl3N6O5 and a molecular weight of 673.99 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide
• PubChem CID: 162377260
• Molecular Formula: C31H31Cl3N6O5
• Molecular Weight: 673.99 g/mol
• Exact Mass: 672.14
• IUPAC Name: 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide
• SMILES: COc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCO
• InChI: InChI=1S/C31H31Cl3N6O5/c1-45-31-19(17-36-11-13-42)14-22(32)28(40-31)30(44)39-24-7-3-5-21(27(24)34)20-4-2-6-23(26(20)33)38-29(43)25-9-8-18(16-37-25)15-35-10-12-41/h2-9,14,16,35-36,41-42H,10-13,15,17H2,1H3,(H,38,43)(H,39,44)
• InChIKey: HNCARUZEFPUDIX-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 157.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide (CID 162377260) is 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide is COc1nc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCO.

What is the InChIKey of 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide?

The InChIKey is HNCARUZEFPUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3N6O5/c1-45-31-19(17-36-11-13-42)14-22(32)28(40-31)30(44)39-24-7-3-5-21(27(24)34)20-4-2-6-23(26(20)33)38-29(43)25-9-8-18(16-37-25)15-35-10-12-41/h2-9,14,16,35-36,41-42H,10-13,15,17H2,1H3,(H,38,43)(H,39,44).

What are the key properties of 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide?

3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide has a molecular weight of 673.99 g/mol, XLogP of 4.78, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 162377260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).