N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide

C31H31N9O3 — CID 145480310

About N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide

N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide (PubChem CID 145480310) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide
• PubChem CID: 145480310
• Molecular Formula: C31H31N9O3
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide
• SMILES: O=C(/N=C/C1CCCN(c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nccn3n2)C1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C31H31N9O3/c41-29(26-18-23-5-1-2-6-25(23)35-26)33-19-21-4-3-12-39(20-21)31-36-27(28-32-11-13-40(28)37-31)34-24-9-7-22(8-10-24)30(42)38-14-16-43-17-15-38/h1-2,5-11,13,18-19,21,35H,3-4,12,14-17,20H2,(H,34,36,37)/b33-19+
• InChIKey: KLDIKWSBEPWVDC-HNSNBQBZSA-N
• XLogP: 3.95
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide?

The IUPAC name of N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide (CID 145480310) is N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide?

The canonical SMILES for N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide is O=C(/N=C/C1CCCN(c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nccn3n2)C1)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide?

The InChIKey is KLDIKWSBEPWVDC-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H31N9O3/c41-29(26-18-23-5-1-2-6-25(23)35-26)33-19-21-4-3-12-39(20-21)31-36-27(28-32-11-13-40(28)37-31)34-24-9-7-22(8-10-24)30(42)38-14-16-43-17-15-38/h1-2,5-11,13,18-19,21,35H,3-4,12,14-17,20H2,(H,34,36,37)/b33-19+.

What are the key properties of N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide?

N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[4-(morpholine-4-carbonyl)anilino]imidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-3-yl]methylidene]-1H-indole-2-carboxamide is sourced from PubChem (CID 145480310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).