(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

C29H33N9O2 — CID 163280570

About (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163280570) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163280570
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CC(=O)N(Cc1cnc(Nc2cnn(C)c2)nc1Nc1cccc(NC(=O)/C=C/CN(C)C)c1)c1ccccc1
• InChI: InChI=1S/C29H33N9O2/c1-21(39)38(26-12-6-5-7-13-26)19-22-17-30-29(34-25-18-31-37(4)20-25)35-28(22)33-24-11-8-10-23(16-24)32-27(40)14-9-15-36(2)3/h5-14,16-18,20H,15,19H2,1-4H3,(H,32,40)(H2,30,33,34,35)/b14-9+
• InChIKey: IHSXIOCXOZZHAE-NTEUORMPSA-N
• XLogP: 4.31
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide (CID 163280570) is (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is CC(=O)N(Cc1cnc(Nc2cnn(C)c2)nc1Nc1cccc(NC(=O)/C=C/CN(C)C)c1)c1ccccc1.

What is the InChIKey of (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is IHSXIOCXOZZHAE-NTEUORMPSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-21(39)38(26-12-6-5-7-13-26)19-22-17-30-29(34-25-18-31-37(4)20-25)35-28(22)33-24-11-8-10-23(16-24)32-27(40)14-9-15-36(2)3/h5-14,16-18,20H,15,19H2,1-4H3,(H,32,40)(H2,30,33,34,35)/b14-9+.

What are the key properties of (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 539.64 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163280570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).