4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide

C29H37N9O3 — CID 126680749

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide (PubChem CID 126680749) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide
• PubChem CID: 126680749
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide
• SMILES: C#CC1(COc2nc(C(=O)N[C@H](C)CC)nc(N3CCC(COc4cc(-c5cn(C)cn5)cnc4N)CC3)n2)CC1
• InChI: InChI=1S/C29H37N9O3/c1-5-19(3)33-26(39)25-34-27(36-28(35-25)41-17-29(6-2)9-10-29)38-11-7-20(8-12-38)16-40-23-13-21(14-31-24(23)30)22-15-37(4)18-32-22/h2,13-15,18-20H,5,7-12,16-17H2,1,3-4H3,(H2,30,31)(H,33,39)/t19-/m1/s1
• InChIKey: IKXCDPIQEROOOU-LJQANCHMSA-N
• XLogP: 2.87
• TPSA: 146.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide (CID 126680749) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide is C#CC1(COc2nc(C(=O)N[C@H](C)CC)nc(N3CCC(COc4cc(-c5cn(C)cn5)cnc4N)CC3)n2)CC1.

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

The InChIKey is IKXCDPIQEROOOU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-5-19(3)33-26(39)25-34-27(36-28(35-25)41-17-29(6-2)9-10-29)38-11-7-20(8-12-38)16-40-23-13-21(14-31-24(23)30)22-15-37(4)18-32-22/h2,13-15,18-20H,5,7-12,16-17H2,1,3-4H3,(H2,30,31)(H,33,39)/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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide?

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(2R)-butan-2-yl]-6-[(1-ethynylcyclopropyl)methoxy]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126680749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).