methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate

C25H29N9O4 — CID 121409060

About methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate

methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate (PubChem CID 121409060) has the molecular formula C25H29N9O4 and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate
• PubChem CID: 121409060
• Molecular Formula: C25H29N9O4
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.23
• IUPAC Name: methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate
• SMILES: COC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
• InChI: InChI=1S/C25H29N9O4/c1-33-11-19(29-14-33)17-8-20(21(27)28-10-17)37-12-15-3-5-34(6-4-15)24-30-22(23(35)36-2)31-25(32-24)38-13-18-7-16(18)9-26/h8,10-11,14-16,18H,3-7,12-13H2,1-2H3,(H2,27,28)/t16-,18+/m0/s1
• InChIKey: NLORPAPPKUTHPF-FUHWJXTLSA-N
• XLogP: 1.87
• TPSA: 167.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate?

The IUPAC name of methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate (CID 121409060) is methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate.

What is the SMILES notation for methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate?

The canonical SMILES for methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate is COC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.

What is the InChIKey of methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate?

The InChIKey is NLORPAPPKUTHPF-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29N9O4/c1-33-11-19(29-14-33)17-8-20(21(27)28-10-17)37-12-15-3-5-34(6-4-15)24-30-22(23(35)36-2)31-25(32-24)38-13-18-7-16(18)9-26/h8,10-11,14-16,18H,3-7,12-13H2,1-2H3,(H2,27,28)/t16-,18+/m0/s1.

What are the key properties of methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate?

methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate has a molecular weight of 519.57 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 121409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).