3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide

C33H46N8O6S — CID 162664553

About 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide

3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide (PubChem CID 162664553) has the molecular formula C33H46N8O6S and a molecular weight of 682.85 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide
• PubChem CID: 162664553
• Molecular Formula: C33H46N8O6S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.33
• IUPAC Name: 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2NCCS(C)(=O)=O)c1
• InChI: InChI=1S/C33H46N8O6S/c1-39-13-15-40(16-14-39)25-8-11-41(12-9-25)29-7-6-24(20-30(29)47-4)36-33-35-22-28(31(38-33)34-10-17-48(5,43)44)37-32(42)23-18-26(45-2)21-27(19-23)46-3/h6-7,18-22,25H,8-17H2,1-5H3,(H,37,42)(H2,34,35,36,38)
• InChIKey: YOQLDUXFZJEYCB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 150.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide?

The IUPAC name of 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide (CID 162664553) is 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2NCCS(C)(=O)=O)c1.

What is the InChIKey of 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide?

The InChIKey is YOQLDUXFZJEYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O6S/c1-39-13-15-40(16-14-39)25-8-11-41(12-9-25)29-7-6-24(20-30(29)47-4)36-33-35-22-28(31(38-33)34-10-17-48(5,43)44)37-32(42)23-18-26(45-2)21-27(19-23)46-3/h6-7,18-22,25H,8-17H2,1-5H3,(H,37,42)(H2,34,35,36,38).

What are the key properties of 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide?

3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide has a molecular weight of 682.85 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-(2-methylsulfonylethylamino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 162664553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).