6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid

C32H41ClN6O3 — CID 143378887

About 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid

6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 143378887) has the molecular formula C32H41ClN6O3 and a molecular weight of 593.17 g/mol. Its IUPAC name is 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid
• PubChem CID: 143378887
• Molecular Formula: C32H41ClN6O3
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.29
• IUPAC Name: 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N[C@@H](CNCc2ccc(C(=O)O)cn2)c2ccccc2)CC1
• InChI: InChI=1S/C32H41ClN6O3/c1-21-17-29(33)37-23(3)30(21)31(40)35-14-11-22(2)39-15-12-26(13-16-39)38-28(24-7-5-4-6-8-24)20-34-19-27-10-9-25(18-36-27)32(41)42/h4-10,17-18,22,26,28,34,38H,11-16,19-20H2,1-3H3,(H,35,40)(H,41,42)/t22?,28-/m0/s1
• InChIKey: OQXPYAJUYDNVQJ-WNWQKLGWSA-N
• XLogP: 4.54
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid (CID 143378887) is 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N[C@@H](CNCc2ccc(C(=O)O)cn2)c2ccccc2)CC1.

What is the InChIKey of 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid?

The InChIKey is OQXPYAJUYDNVQJ-WNWQKLGWSA-N. The full InChI is InChI=1S/C32H41ClN6O3/c1-21-17-29(33)37-23(3)30(21)31(40)35-14-11-22(2)39-15-12-26(13-16-39)38-28(24-7-5-4-6-8-24)20-34-19-27-10-9-25(18-36-27)32(41)42/h4-10,17-18,22,26,28,34,38H,11-16,19-20H2,1-3H3,(H,35,40)(H,41,42)/t22?,28-/m0/s1.

What are the key properties of 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid?

6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 593.17 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143378887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).