(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide

C30H39N9O — CID 176800409

About (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 176800409) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 176800409
• Molecular Formula: C30H39N9O
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.33
• IUPAC Name: (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CC(C)c1cnn2c(NCc3cccc4ccc(NC(=O)/C=C/CN(C)C)cc34)nc(N3CCC(N)CC3)nc12
• InChI: InChI=1S/C30H39N9O/c1-20(2)26-19-33-39-28(26)35-30(38-15-12-23(31)13-16-38)36-29(39)32-18-22-8-5-7-21-10-11-24(17-25(21)22)34-27(40)9-6-14-37(3)4/h5-11,17,19-20,23H,12-16,18,31H2,1-4H3,(H,34,40)(H,32,35,36)/b9-6+
• InChIKey: LRVRGAXAQOWCPM-RMKNXTFCSA-N
• XLogP: 4.00
• TPSA: 116.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.00
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-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide (CID 176800409) is (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide is CC(C)c1cnn2c(NCc3cccc4ccc(NC(=O)/C=C/CN(C)C)cc34)nc(N3CCC(N)CC3)nc12.

What is the InChIKey of (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is LRVRGAXAQOWCPM-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H39N9O/c1-20(2)26-19-33-39-28(26)35-30(38-15-12-23(31)13-16-38)36-29(39)32-18-22-8-5-7-21-10-11-24(17-25(21)22)34-27(40)9-6-14-37(3)4/h5-11,17,19-20,23H,12-16,18,31H2,1-4H3,(H,34,40)(H,32,35,36)/b9-6+.

What are the key properties of (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 541.70 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 176800409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).