2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

C29H41N7O3S — CID 162732620

About 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (PubChem CID 162732620) has the molecular formula C29H41N7O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
• PubChem CID: 162732620
• Molecular Formula: C29H41N7O3S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.30
• IUPAC Name: 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(OC(C)C)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C29H41N7O3S/c1-20(2)39-26-18-23(11-12-25(26)36-15-13-35(7)14-16-36)32-28-30-19-21(3)27(33-28)31-22-9-8-10-24(17-22)34-40(37,38)29(4,5)6/h8-12,17-20,34H,13-16H2,1-7H3,(H2,30,31,32,33)
• InChIKey: HOKWUEUSRSFENO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?

The IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (CID 162732620) is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.

What is the SMILES notation for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?

The canonical SMILES for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(OC(C)C)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?

The InChIKey is HOKWUEUSRSFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3S/c1-20(2)39-26-18-23(11-12-25(26)36-15-13-35(7)14-16-36)32-28-30-19-21(3)27(33-28)31-22-9-8-10-24(17-22)34-40(37,38)29(4,5)6/h8-12,17-20,34H,13-16H2,1-7H3,(H2,30,31,32,33).

What are the key properties of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 567.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 162732620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).