5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide

C33H40N6O4 — CID 153331848

About 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide

5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide (PubChem CID 153331848) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide
• PubChem CID: 153331848
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1C1(C)C=CC=C(NC(=O)c2ccc(CNCCO)cn2)C1C
• InChI: InChI=1S/C33H40N6O4/c1-22-26(6-4-7-27(22)38-31(42)29-11-9-24(20-36-29)18-34-14-16-40)33(3)13-5-8-28(23(33)2)39-32(43)30-12-10-25(21-37-30)19-35-15-17-41/h4-13,20-21,23,34-35,40-41H,14-19H2,1-3H3,(H,38,42)(H,39,43)
• InChIKey: KXVYMCNWZTUGBY-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 148.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide (CID 153331848) is 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1C1(C)C=CC=C(NC(=O)c2ccc(CNCCO)cn2)C1C.

What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide?

The InChIKey is KXVYMCNWZTUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-22-26(6-4-7-27(22)38-31(42)29-11-9-24(20-36-29)18-34-14-16-40)33(3)13-5-8-28(23(33)2)39-32(43)30-12-10-25(21-37-30)19-35-15-17-41/h4-13,20-21,23,34-35,40-41H,14-19H2,1-3H3,(H,38,42)(H,39,43).

What are the key properties of 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide?

5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 2.98, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hydroxyethylamino)methyl]-N-[5-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-5,6-dimethylcyclohexa-1,3-dien-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 153331848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).