N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

C34H38IN9O — CID 154987292

About N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 154987292) has the molecular formula C34H38IN9O and a molecular weight of 715.64 g/mol. Its IUPAC name is N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 154987292
• Molecular Formula: C34H38IN9O
• Molecular Weight: 715.64 g/mol
• Exact Mass: 715.22
• IUPAC Name: N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(I)CC4)c3)ncc2Nc2ccc(N3CCN(C)CC3)cc2)c1
• InChI: InChI=1S/C34H38IN9O/c1-3-32(45)38-27-7-4-6-25(22-27)33-31(37-26-10-12-29(13-11-26)42-16-14-41(2)15-17-42)24-36-34(40-33)39-28-8-5-9-30(23-28)43-18-20-44(35)21-19-43/h3-13,22-24,37H,1,14-21H2,2H3,(H,38,45)(H,36,39,40)
• InChIKey: ZLBDSTDJWZMJAS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 91.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.64
LogP ≤ 5	5.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 154987292) is N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(I)CC4)c3)ncc2Nc2ccc(N3CCN(C)CC3)cc2)c1.

What is the InChIKey of N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is ZLBDSTDJWZMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38IN9O/c1-3-32(45)38-27-7-4-6-25(22-27)33-31(37-26-10-12-29(13-11-26)42-16-14-41(2)15-17-42)24-36-34(40-33)39-28-8-5-9-30(23-28)43-18-20-44(35)21-19-43/h3-13,22-24,37H,1,14-21H2,2H3,(H,38,45)(H,36,39,40).

What are the key properties of N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 715.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154987292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).