4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide

C30H43N7O2 — CID 149328945

About 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide

4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide (PubChem CID 149328945) has the molecular formula C30H43N7O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 149328945
• Molecular Formula: C30H43N7O2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.35
• IUPAC Name: 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
• SMILES: CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(C)(C)CCC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H43N7O2/c1-6-19-32-28-24(22-33-29(36-28)35-25-15-13-23(14-16-25)27(31)39)11-8-7-9-20-34-30(2,3)18-17-26(38)12-10-21-37(4)5/h10,12-16,22,34H,6-7,9,17-21H2,1-5H3,(H2,31,39)(H2,32,33,35,36)/b12-10+
• InChIKey: YBYAZRZXXFYUGJ-ZRDIBKRKSA-N
• XLogP: 4.11
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide (CID 149328945) is 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide is CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(C)(C)CCC(=O)/C=C/CN(C)C.

What is the InChIKey of 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?

The InChIKey is YBYAZRZXXFYUGJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H43N7O2/c1-6-19-32-28-24(22-33-29(36-28)35-25-15-13-23(14-16-25)27(31)39)11-8-7-9-20-34-30(2,3)18-17-26(38)12-10-21-37(4)5/h10,12-16,22,34H,6-7,9,17-21H2,1-5H3,(H2,31,39)(H2,32,33,35,36)/b12-10+.

What are the key properties of 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide?

4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide has a molecular weight of 533.72 g/mol, XLogP of 4.11, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 149328945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).