(3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C40H51N15O5 — CID 160519666

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160519666) has the molecular formula C40H51N15O5 and a molecular weight of 821.95 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 160519666
• Molecular Formula: C40H51N15O5
• Molecular Weight: 821.95 g/mol
• Exact Mass: 821.42
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN(C)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C21H28N8O2.C19H23N7O3/c1-28(2)16-7-5-14(6-8-16)23-20-26-18-13(9-12-10-17(30)25-19(12)31)11-22-29(18)21(27-20)24-15-3-4-15;27-14-5-3-12(4-6-14)21-18-24-16-11(7-10-8-15(28)23-17(10)29)9-20-26(16)19(25-18)22-13-1-2-13/h9,11,14-16H,3-8,10H2,1-2H3,(H,25,30,31)(H2,23,24,26,27);7,9,12-14,27H,1-6,8H2,(H,23,28,29)(H2,21,22,24,25)/b12-9+;10-7+
• InChIKey: QUCKXBDGJYHGOQ-HJTKFVRYSA-N
• XLogP: 2.26
• TPSA: 250.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.95
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 160519666) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(O)CC4)nc23)C(=O)N1.

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

The InChIKey is QUCKXBDGJYHGOQ-HJTKFVRYSA-N. The full InChI is InChI=1S/C21H28N8O2.C19H23N7O3/c1-28(2)16-7-5-14(6-8-16)23-20-26-18-13(9-12-10-17(30)25-19(12)31)11-22-29(18)21(27-20)24-15-3-4-15;27-14-5-3-12(4-6-14)21-18-24-16-11(7-10-8-15(28)23-17(10)29)9-20-26(16)19(25-18)22-13-1-2-13/h9,11,14-16H,3-8,10H2,1-2H3,(H,25,30,31)(H2,23,24,26,27);7,9,12-14,27H,1-6,8H2,(H,23,28,29)(H2,21,22,24,25)/b12-9+;10-7+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 821.95 g/mol, XLogP of 2.26, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160519666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).