(3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H31N7O3 — CID 58313984

About (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313984) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313984
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)N1CCN(c2ccc(Oc3nc(CC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
• InChI: InChI=1S/C27H31N7O3/c1-17(2)32-9-11-33(12-10-32)21-5-7-22(8-6-21)37-27-29-23(13-18-3-4-18)34-25(31-27)20(16-28-34)14-19-15-24(35)30-26(19)36/h5-8,14,16-18H,3-4,9-13,15H2,1-2H3,(H,30,35,36)/b19-14+
• InChIKey: CIVZQIVQLZENGN-XMHGGMMESA-N
• XLogP: 2.83
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313984) is (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(C)N1CCN(c2ccc(Oc3nc(CC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is CIVZQIVQLZENGN-XMHGGMMESA-N. The full InChI is InChI=1S/C27H31N7O3/c1-17(2)32-9-11-33(12-10-32)21-5-7-22(8-6-21)37-27-29-23(13-18-3-4-18)34-25(31-27)20(16-28-34)14-19-15-24(35)30-26(19)36/h5-8,14,16-18H,3-4,9-13,15H2,1-2H3,(H,30,35,36)/b19-14+.

What are the key properties of (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 501.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylmethyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).