N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

C24H29ClFN7O2S — CID 18176150

About N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 18176150) has the molecular formula C24H29ClFN7O2S and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 18176150
• Molecular Formula: C24H29ClFN7O2S
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
• SMILES: CN1CCN(CCCCN/C=C/S(=O)(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
• InChI: InChI=1S/C24H29ClFN7O2S/c1-32-9-11-33(12-10-32)8-3-2-6-27-7-13-36(34,35)23-15-19-22(16-28-23)29-17-30-24(19)31-18-4-5-21(26)20(25)14-18/h4-5,7,13-17,27H,2-3,6,8-12H2,1H3,(H,29,30,31)/b13-7+
• InChIKey: MDVMSFHCXSDFGY-NTUHNPAUSA-N
• XLogP: 3.42
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (CID 18176150) is N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is CN1CCN(CCCCN/C=C/S(=O)(=O)c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is MDVMSFHCXSDFGY-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H29ClFN7O2S/c1-32-9-11-33(12-10-32)8-3-2-6-27-7-13-36(34,35)23-15-19-22(16-28-23)29-17-30-24(19)31-18-4-5-21(26)20(25)14-18/h4-5,7,13-17,27H,2-3,6,8-12H2,1H3,(H,29,30,31)/b13-7+.

What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?

N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 534.06 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[4-(4-methylpiperazin-1-yl)butylamino]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18176150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).