[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

C29H36N6O4S — CID 58716750

About [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 58716750) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 58716750
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: CCOCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C29H36N6O4S/c1-2-39-22-21-33-17-19-34(20-18-33)28(36)24-5-9-25(10-6-24)31-29-30-14-13-27(32-29)23-7-11-26(12-8-23)40(37,38)35-15-3-4-16-35/h5-14H,2-4,15-22H2,1H3,(H,30,31,32)
• InChIKey: UBSCHFASMAGGPM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
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 [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 58716750) is [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is CCOCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)n3)cc2)CC1.

What is the InChIKey of [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is UBSCHFASMAGGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-2-39-22-21-33-17-19-34(20-18-33)28(36)24-5-9-25(10-6-24)31-29-30-14-13-27(32-29)23-7-11-26(12-8-23)40(37,38)35-15-3-4-16-35/h5-14H,2-4,15-22H2,1H3,(H,30,31,32).

What are the key properties of [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 564.71 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 58716750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).