(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide

C24H28BrN7O2 — CID 5329088

About (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide (PubChem CID 5329088) has the molecular formula C24H28BrN7O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide
• PubChem CID: 5329088
• Molecular Formula: C24H28BrN7O2
• Molecular Weight: 526.44 g/mol
• Exact Mass: 525.15
• IUPAC Name: (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide
• SMILES: CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
• InChI: InChI=1S/C24H28BrN7O2/c1-3-32(4-2)12-6-11-26-22(33)9-10-23(34)31-21-14-19-20(15-27-21)28-16-29-24(19)30-18-8-5-7-17(25)13-18/h5,7-10,13-16H,3-4,6,11-12H2,1-2H3,(H,26,33)(H,27,31,34)(H,28,29,30)/b10-9+
• InChIKey: TYPAATJNKNDNOD-MDZDMXLPSA-N
• XLogP: 3.87
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide?

The IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide (CID 5329088) is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide.

What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide?

The canonical SMILES for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide is CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.

What is the InChIKey of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide?

The InChIKey is TYPAATJNKNDNOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H28BrN7O2/c1-3-32(4-2)12-6-11-26-22(33)9-10-23(34)31-21-14-19-20(15-27-21)28-16-29-24(19)30-18-8-5-7-17(25)13-18/h5,7-10,13-16H,3-4,6,11-12H2,1-2H3,(H,26,33)(H,27,31,34)(H,28,29,30)/b10-9+.

What are the key properties of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide?

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide has a molecular weight of 526.44 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 5329088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).