4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide

C28H41N9O5 — CID 121408966

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C28H41N9O5/c1-17(14-40-6)42-27-34-24(25(38)32-18(2)28(3,4)39)33-26(35-27)37-9-7-19(8-10-37)15-41-22-11-20(12-30-23(22)29)21-13-36(5)16-31-21/h11-13,16-19,39H,7-10,14-15H2,1-6H3,(H2,29,30)(H,32,38)/t17-,18-/m1/s1
InChIKeyYDOCDPURABSGMY-QZTJIDSGSA-N
MW583.69 g/mol
LogP1.85
Rot. Bonds12

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide (PubChem CID 121408966) has the molecular formula C28H41N9O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide
PubChem CID121408966
Molecular FormulaC28H41N9O5
Molecular Weight583.69 g/mol
Exact Mass583.32
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C28H41N9O5/c1-17(14-40-6)42-27-34-24(25(38)32-18(2)28(3,4)39)33-26(35-27)37-9-7-19(8-10-37)15-41-22-11-20(12-30-23(22)29)21-13-36(5)16-31-21/h11-13,16-19,39H,7-10,14-15H2,1-6H3,(H2,29,30)(H,32,38)/t17-,18-/m1/s1
InChIKeyYDOCDPURABSGMY-QZTJIDSGSA-N
XLogP1.85
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide with MolForge

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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)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide (CID 121408966) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide?
The InChIKey is YDOCDPURABSGMY-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H41N9O5/c1-17(14-40-6)42-27-34-24(25(38)32-18(2)28(3,4)39)33-26(35-27)37-9-7-19(8-10-37)15-41-22-11-20(12-30-23(22)29)21-13-36(5)16-31-21/h11-13,16-19,39H,7-10,14-15H2,1-6H3,(H2,29,30)(H,32,38)/t17-,18-/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)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-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-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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)-3-hydroxy-3-methylbutan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121408966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).