2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

C28H35N5O4S — CID 139795755

About 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide

2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 139795755) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
• PubChem CID: 139795755
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CS(=O)c2nc(N(C)C)ccc2C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(OC)c1
• InChI: InChI=1S/C28H35N5O4S/c1-31(2)26-13-12-24(28(30-26)38(35)19-20-6-11-23(36-4)18-25(20)37-5)27(34)29-21-7-9-22(10-8-21)33-16-14-32(3)15-17-33/h6-13,18H,14-17,19H2,1-5H3,(H,29,34)
• InChIKey: AXPVFBFEECIIFF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide (CID 139795755) is 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is COc1ccc(CS(=O)c2nc(N(C)C)ccc2C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(OC)c1.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?

The InChIKey is AXPVFBFEECIIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-31(2)26-13-12-24(28(30-26)38(35)19-20-6-11-23(36-4)18-25(20)37-5)27(34)29-21-7-9-22(10-8-21)33-16-14-32(3)15-17-33/h6-13,18H,14-17,19H2,1-5H3,(H,29,34).

What are the key properties of 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide?

2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methylsulfinyl]-6-(dimethylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139795755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).