(3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H28N10O3 — CID 58196481

About (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196481) has the molecular formula C27H28N10O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58196481
• Molecular Formula: C27H28N10O3
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(C(=O)c2ccc3c(c2)ncn3-c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
• InChI: InChI=1S/C27H28N10O3/c1-2-34-7-9-35(10-8-34)25(40)16-3-6-21-20(12-16)28-15-36(21)26-32-23-18(11-17-13-22(38)31-24(17)39)14-29-37(23)27(33-26)30-19-4-5-19/h3,6,11-12,14-15,19H,2,4-5,7-10,13H2,1H3,(H,30,32,33)(H,31,38,39)/b17-11+
• InChIKey: YCUMBDIKKWBCDU-GZTJUZNOSA-N
• XLogP: 1.25
• TPSA: 142.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196481) is (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]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-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCN1CCN(C(=O)c2ccc3c(c2)ncn3-c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is YCUMBDIKKWBCDU-GZTJUZNOSA-N. The full InChI is InChI=1S/C27H28N10O3/c1-2-34-7-9-35(10-8-34)25(40)16-3-6-21-20(12-16)28-15-36(21)26-32-23-18(11-17-13-22(38)31-24(17)39)14-29-37(23)27(33-26)30-19-4-5-19/h3,6,11-12,14-15,19H,2,4-5,7-10,13H2,1H3,(H,30,32,33)(H,31,38,39)/b17-11+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 540.59 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).