N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

C31H46ClN7O2 — CID 170282055

About N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (PubChem CID 170282055) has the molecular formula C31H46ClN7O2 and a molecular weight of 584.21 g/mol. Its IUPAC name is N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• PubChem CID: 170282055
• Molecular Formula: C31H46ClN7O2
• Molecular Weight: 584.21 g/mol
• Exact Mass: 583.34
• IUPAC Name: N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• SMILES: CCc1cccc(CC)c1N(C=O)c1nc(N2CCOC(CN(C)C)C2)c(Cl)cc1/C(=N/C)N1CCN(C)CC1C
• InChI: InChI=1S/C31H46ClN7O2/c1-8-23-11-10-12-24(9-2)28(23)39(21-40)30-26(29(33-4)38-14-13-36(7)18-22(38)3)17-27(32)31(34-30)37-15-16-41-25(20-37)19-35(5)6/h10-12,17,21-22,25H,8-9,13-16,18-20H2,1-7H3/b33-29-
• InChIKey: YRDPBDPDNKVNQX-IYOYZZHUSA-N
• XLogP: 3.93
• TPSA: 67.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The IUPAC name of N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (CID 170282055) is N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

What is the SMILES notation for N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The canonical SMILES for N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is CCc1cccc(CC)c1N(C=O)c1nc(N2CCOC(CN(C)C)C2)c(Cl)cc1/C(=N/C)N1CCN(C)CC1C.

What is the InChIKey of N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The InChIKey is YRDPBDPDNKVNQX-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H46ClN7O2/c1-8-23-11-10-12-24(9-2)28(23)39(21-40)30-26(29(33-4)38-14-13-36(7)18-22(38)3)17-27(32)31(34-30)37-15-16-41-25(20-37)19-35(5)6/h10-12,17,21-22,25H,8-9,13-16,18-20H2,1-7H3/b33-29-.

What are the key properties of N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide has a molecular weight of 584.21 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-[C-(2,4-dimethylpiperazin-1-yl)-N-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is sourced from PubChem (CID 170282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).