N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide

C36H42ClN7O4 — CID 171489525

About N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide (PubChem CID 171489525) has the molecular formula C36H42ClN7O4 and a molecular weight of 672.23 g/mol. Its IUPAC name is N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 171489525
• Molecular Formula: C36H42ClN7O4
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.30
• IUPAC Name: N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNC(CO)C(C)C)cn4)c3C)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C36H42ClN7O4/c1-21(2)31(20-45)41-17-23-8-11-30(40-16-23)35(47)43-28-7-5-6-26(22(28)3)34-33(37)27(14-15-39-34)29-12-9-24(36(44-29)48-4)18-38-19-25-10-13-32(46)42-25/h5-9,11-12,14-16,21,25,31,38,41,45H,10,13,17-20H2,1-4H3,(H,42,46)(H,43,47)
• InChIKey: PZBUASBJPZFXLA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 150.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide (CID 171489525) is N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4ccc(CNC(CO)C(C)C)cn4)c3C)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is PZBUASBJPZFXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN7O4/c1-21(2)31(20-45)41-17-23-8-11-30(40-16-23)35(47)43-28-7-5-6-26(22(28)3)34-33(37)27(14-15-39-34)29-12-9-24(36(44-29)48-4)18-38-19-25-10-13-32(46)42-25/h5-9,11-12,14-16,21,25,31,38,41,45H,10,13,17-20H2,1-4H3,(H,42,46)(H,43,47).

What are the key properties of N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide?

N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 672.23 g/mol, XLogP of 4.90, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 171489525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).