(E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide

C30H40N8O2 — CID 90052360

About (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide

(E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide (PubChem CID 90052360) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide
• PubChem CID: 90052360
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide
• SMILES: CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)CN(CCC)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H40N8O2/c1-5-17-33-29-25(22-34-30(36-29)35-26-15-13-24(21-31)14-16-26)11-8-7-9-18-32-27(39)23-38(19-6-2)28(40)12-10-20-37(3)4/h10,12-16,22H,5-7,9,17-20,23H2,1-4H3,(H,32,39)(H2,33,34,35,36)/b12-10+
• InChIKey: ZOZMIRIPGVIJEM-ZRDIBKRKSA-N
• XLogP: 3.52
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
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 (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide?

The IUPAC name of (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide (CID 90052360) is (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide.

What is the SMILES notation for (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide?

The canonical SMILES for (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)CN(CCC)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide?

The InChIKey is ZOZMIRIPGVIJEM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-5-17-33-29-25(22-34-30(36-29)35-26-15-13-24(21-31)14-16-26)11-8-7-9-18-32-27(39)23-38(19-6-2)28(40)12-10-20-37(3)4/h10,12-16,22H,5-7,9,17-20,23H2,1-4H3,(H,32,39)(H2,33,34,35,36)/b12-10+.

What are the key properties of (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide?

(E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide has a molecular weight of 544.70 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide is sourced from PubChem (CID 90052360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).