N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H39N7O4S — CID 129281746

About N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 129281746) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 129281746
• Molecular Formula: C30H39N7O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.28
• IUPAC Name: N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(CC)CC1
• InChI: InChI=1S/C30H39N7O4S/c1-7-28(38)32-23-17-24(26(41-6)18-25(23)37-15-13-36(8-2)14-16-37)34-30-31-19-21(5)29(35-30)33-22-11-9-10-12-27(22)42(39,40)20(3)4/h7,9-12,17-20H,1,8,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35)
• InChIKey: IBJZMZSKBMOSCM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 129281746) is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(CC)CC1.

What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is IBJZMZSKBMOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-7-28(38)32-23-17-24(26(41-6)18-25(23)37-15-13-36(8-2)14-16-37)34-30-31-19-21(5)29(35-30)33-22-11-9-10-12-27(22)42(39,40)20(3)4/h7,9-12,17-20H,1,8,13-16H2,2-6H3,(H,32,38)(H2,31,33,34,35).

What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 593.75 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129281746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).