5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide

C33H34N6O4 — CID 166515586

About 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide

5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 166515586) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide
• PubChem CID: 166515586
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(-c2ccn3c(=O)c(CNCCO)cnc3c2)c1
• InChI: InChI=1S/C33H34N6O4/c1-22-28(6-3-7-29(22)38-32(42)30-9-8-23(19-36-30)18-34-11-14-40)26-5-2-4-24(16-26)25-10-13-39-31(17-25)37-21-27(33(39)43)20-35-12-15-41/h2-10,13,16-17,19,21,34-35,40-41H,11-12,14-15,18,20H2,1H3,(H,38,42)
• InChIKey: RVHOMXBWBGCEPC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 140.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
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 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide?

The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 166515586) is 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(-c2ccn3c(=O)c(CNCCO)cnc3c2)c1.

What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide?

The InChIKey is RVHOMXBWBGCEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-22-28(6-3-7-29(22)38-32(42)30-9-8-23(19-36-30)18-34-11-14-40)26-5-2-4-24(16-26)25-10-13-39-31(17-25)37-21-27(33(39)43)20-35-12-15-41/h2-10,13,16-17,19,21,34-35,40-41H,11-12,14-15,18,20H2,1H3,(H,38,42).

What are the key properties of 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide?

5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 3.15, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[3-[(2-hydroxyethylamino)methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166515586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).