3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H25N7O4 — CID 76721884

About 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76721884) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 76721884
• Molecular Formula: C19H25N7O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.20
• IUPAC Name: 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: COCCNc1nc(NC2CCC(O)CC2)nc2c(C=C3CC(=O)NC3=O)cnn12
• InChI: InChI=1S/C19H25N7O4/c1-30-7-6-20-19-25-18(22-13-2-4-14(27)5-3-13)24-16-12(10-21-26(16)19)8-11-9-15(28)23-17(11)29/h8,10,13-14,27H,2-7,9H2,1H3,(H,23,28,29)(H2,20,22,24,25)
• InChIKey: GNQLZKCZSNZUQC-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 142.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76721884) is 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(NC2CCC(O)CC2)nc2c(C=C3CC(=O)NC3=O)cnn12.

What is the InChIKey of 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is GNQLZKCZSNZUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-30-7-6-20-19-25-18(22-13-2-4-14(27)5-3-13)24-16-12(10-21-26(16)19)8-11-9-15(28)23-17(11)29/h8,10,13-14,27H,2-7,9H2,1H3,(H,23,28,29)(H2,20,22,24,25).

What are the key properties of 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 415.45 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(4-hydroxycyclohexyl)amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76721884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).