4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide

C30H40N10O2 — CID 123722218

About 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide

4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide (PubChem CID 123722218) has the molecular formula C30H40N10O2 and a molecular weight of 572.72 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide
• PubChem CID: 123722218
• Molecular Formula: C30H40N10O2
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.33
• IUPAC Name: 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide
• SMILES: CCCNc1nc(Nc2ccc(Cn3cncn3)cc2)ncc1C#CCCCNC(=O)CN(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C30H40N10O2/c1-5-16-33-29-25(10-7-6-8-17-32-27(41)21-39(4)28(42)11-9-18-38(2)3)19-34-30(37-29)36-26-14-12-24(13-15-26)20-40-23-31-22-35-40/h9,11-15,19,22-23H,5-6,8,16-18,20-21H2,1-4H3,(H,32,41)(H2,33,34,36,37)
• InChIKey: VRLJLZIHSPZYIT-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 133.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide (CID 123722218) is 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide is CCCNc1nc(Nc2ccc(Cn3cncn3)cc2)ncc1C#CCCCNC(=O)CN(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide?

The InChIKey is VRLJLZIHSPZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O2/c1-5-16-33-29-25(10-7-6-8-17-32-27(41)21-39(4)28(42)11-9-18-38(2)3)19-34-30(37-29)36-26-14-12-24(13-15-26)20-40-23-31-22-35-40/h9,11-15,19,22-23H,5-6,8,16-18,20-21H2,1-4H3,(H,32,41)(H2,33,34,36,37).

What are the key properties of 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide?

4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide has a molecular weight of 572.72 g/mol, XLogP of 2.51, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide is sourced from PubChem (CID 123722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).