4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide

C26H35N9O4 — CID 145103405

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide (PubChem CID 145103405) has the molecular formula C26H35N9O4 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide
• PubChem CID: 145103405
• Molecular Formula: C26H35N9O4
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.28
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide
• SMILES: C=C[C@H](COC)Oc1nc(C(=O)NCC)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
• InChI: InChI=1S/C26H35N9O4/c1-5-19(15-37-4)39-26-32-23(24(36)28-6-2)31-25(33-26)35-9-7-17(8-10-35)14-38-21-11-18(12-29-22(21)27)20-13-34(3)16-30-20/h5,11-13,16-17,19H,1,6-10,14-15H2,2-4H3,(H2,27,29)(H,28,36)/t19-/m1/s1
• InChIKey: UJGMZACFSDNDMG-LJQANCHMSA-N
• XLogP: 1.87
• TPSA: 155.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide (CID 145103405) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide is C=C[C@H](COC)Oc1nc(C(=O)NCC)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.

What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide?

The InChIKey is UJGMZACFSDNDMG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N9O4/c1-5-19(15-37-4)39-26-32-23(24(36)28-6-2)31-25(33-26)35-9-7-17(8-10-35)14-38-21-11-18(12-29-22(21)27)20-13-34(3)16-30-20/h5,11-13,16-17,19H,1,6-10,14-15H2,2-4H3,(H2,27,29)(H,28,36)/t19-/m1/s1.

What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide?

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 1.87, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-6-[(2R)-1-methoxybut-3-en-2-yl]oxy-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 145103405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).