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

C26H37N9O5 — CID 121409580

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-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)CO)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H37N9O5/c1-16(12-36)30-24(37)23-31-25(33-26(32-23)40-17(2)13-38-4)35-7-5-18(6-8-35)14-39-21-9-19(10-28-22(21)27)20-11-34(3)15-29-20/h9-11,15-18,36H,5-8,12-14H2,1-4H3,(H2,27,28)(H,30,37)/t16-,17-/m1/s1
InChIKeyZBZAPFBHEDXMLT-IAGOWNOFSA-N
MW555.64 g/mol
LogP1.07
Rot. Bonds12

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide (PubChem CID 121409580) has the molecular formula C26H37N9O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide
PubChem CID121409580
Molecular FormulaC26H37N9O5
Molecular Weight555.64 g/mol
Exact Mass555.29
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-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)CO)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H37N9O5/c1-16(12-36)30-24(37)23-31-25(33-26(32-23)40-17(2)13-38-4)35-7-5-18(6-8-35)14-39-21-9-19(10-28-22(21)27)20-11-34(3)15-29-20/h9-11,15-18,36H,5-8,12-14H2,1-4H3,(H2,27,28)(H,30,37)/t16-,17-/m1/s1
InChIKeyZBZAPFBHEDXMLT-IAGOWNOFSA-N
XLogP1.07
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 51.07
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)-1-hydroxypropan-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)-1-hydroxypropan-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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide (CID 121409580) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-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)-1-hydroxypropan-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)-1-hydroxypropan-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)CO)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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide?
The InChIKey is ZBZAPFBHEDXMLT-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H37N9O5/c1-16(12-36)30-24(37)23-31-25(33-26(32-23)40-17(2)13-38-4)35-7-5-18(6-8-35)14-39-21-9-19(10-28-22(21)27)20-11-34(3)15-29-20/h9-11,15-18,36H,5-8,12-14H2,1-4H3,(H2,27,28)(H,30,37)/t16-,17-/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)-1-hydroxypropan-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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 1.07, 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)-1-hydroxypropan-2-yl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).