4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide

C37H42N6O3 — CID 167185780

About 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide

4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide (PubChem CID 167185780) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide
• PubChem CID: 167185780
• Molecular Formula: C37H42N6O3
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.33
• IUPAC Name: 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide
• SMILES: CNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CNCCO)cn4)c3C)c2C)cc1C1CC1
• InChI: InChI=1S/C37H42N6O3/c1-22-28(6-4-8-32(22)42-36(45)34-16-30(24-10-11-24)26(18-38-3)20-40-34)29-7-5-9-33(23(29)2)43-37(46)35-17-31(25-12-13-25)27(21-41-35)19-39-14-15-44/h4-9,16-17,20-21,24-25,38-39,44H,10-15,18-19H2,1-3H3,(H,42,45)(H,43,46)
• InChIKey: KHUMIFIEBFDMQB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide (CID 167185780) is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide is CNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CNCCO)cn4)c3C)c2C)cc1C1CC1.

What is the InChIKey of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

The InChIKey is KHUMIFIEBFDMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-22-28(6-4-8-32(22)42-36(45)34-16-30(24-10-11-24)26(18-38-3)20-40-34)29-7-5-9-33(23(29)2)43-37(46)35-17-31(25-12-13-25)27(21-41-35)19-39-14-15-44/h4-9,16-17,20-21,24-25,38-39,44H,10-15,18-19H2,1-3H3,(H,42,45)(H,43,46).

What are the key properties of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide?

4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide has a molecular weight of 618.78 g/mol, XLogP of 5.82, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167185780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).