(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H33N9O2 — CID 58314641

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314641) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314641
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(Cc2ccc(CNc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
• InChI: InChI=1S/C27H33N9O2/c1-2-34-9-11-35(12-10-34)17-19-5-3-18(4-6-19)15-28-26-32-24-21(13-20-14-23(37)31-25(20)38)16-29-36(24)27(33-26)30-22-7-8-22/h3-6,13,16,22H,2,7-12,14-15,17H2,1H3,(H,31,37,38)(H2,28,30,32,33)/b20-13+
• InChIKey: KGHGKLITLRQBEK-DEDYPNTBSA-N
• XLogP: 1.88
• TPSA: 119.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314641) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCN1CCN(Cc2ccc(CNc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is KGHGKLITLRQBEK-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-2-34-9-11-35(12-10-34)17-19-5-3-18(4-6-19)15-28-26-32-24-21(13-20-14-23(37)31-25(20)38)16-29-36(24)27(33-26)30-22-7-8-22/h3-6,13,16,22H,2,7-12,14-15,17H2,1H3,(H,31,37,38)(H2,28,30,32,33)/b20-13+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 515.62 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).