N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

C31H41ClN6O2 — CID 170281993

About N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide

N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (PubChem CID 170281993) has the molecular formula C31H41ClN6O2 and a molecular weight of 565.16 g/mol. Its IUPAC name is N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• PubChem CID: 170281993
• Molecular Formula: C31H41ClN6O2
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide
• SMILES: C=CC(=O)N1CCN(/C(=N\C)c2cc(Cl)c(N3CCC(C)C3)nc2N(C=O)c2c(CC)cccc2CC)C(C)C1
• InChI: InChI=1S/C31H41ClN6O2/c1-7-23-11-10-12-24(8-2)28(23)38(20-39)30-25(17-26(32)31(34-30)36-14-13-21(4)18-36)29(33-6)37-16-15-35(19-22(37)5)27(40)9-3/h9-12,17,20-22H,3,7-8,13-16,18-19H2,1-2,4-6H3/b33-29-
• InChIKey: KACBCEKVYOADMU-IYOYZZHUSA-N
• XLogP: 5.10
• TPSA: 72.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The IUPAC name of N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide (CID 170281993) is N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide.

What is the SMILES notation for N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The canonical SMILES for N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is C=CC(=O)N1CCN(/C(=N\C)c2cc(Cl)c(N3CCC(C)C3)nc2N(C=O)c2c(CC)cccc2CC)C(C)C1.

What is the InChIKey of N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

The InChIKey is KACBCEKVYOADMU-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H41ClN6O2/c1-7-23-11-10-12-24(8-2)28(23)38(20-39)30-25(17-26(32)31(34-30)36-14-13-21(4)18-36)29(33-6)37-16-15-35(19-22(37)5)27(40)9-3/h9-12,17,20-22H,3,7-8,13-16,18-19H2,1-2,4-6H3/b33-29-.

What are the key properties of N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide?

N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide has a molecular weight of 565.16 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]-N-(2,6-diethylphenyl)formamide is sourced from PubChem (CID 170281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).