N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C27H29Cl2N7O2S — CID 5328181

About N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide

N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 5328181) has the molecular formula C27H29Cl2N7O2S and a molecular weight of 586.55 g/mol. Its IUPAC name is N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• PubChem CID: 5328181
• Molecular Formula: C27H29Cl2N7O2S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide
• SMILES: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NS(=O)(=O)c4ccccc4)nc3n2)CC1
• InChI: InChI=1S/C27H29Cl2N7O2S/c1-35-13-15-36(16-14-35)12-6-11-30-27-31-18-19-17-21(24-22(28)9-5-10-23(24)29)26(32-25(19)33-27)34-39(37,38)20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,30,31,32,33,34)
• InChIKey: YLYQCDIBBXQWFP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The IUPAC name of N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 5328181) is N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

What is the SMILES notation for N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The canonical SMILES for N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NS(=O)(=O)c4ccccc4)nc3n2)CC1.

What is the InChIKey of N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

The InChIKey is YLYQCDIBBXQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O2S/c1-35-13-15-36(16-14-35)12-6-11-30-27-31-18-19-17-21(24-22(28)9-5-10-23(24)29)26(32-25(19)33-27)34-39(37,38)20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,30,31,32,33,34).

What are the key properties of N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide?

N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 586.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 5328181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).