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

C27H37N9O5 — CID 121409206

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C27H37N9O5/c1-17(13-37)31-25(38)24-32-26(34-27(33-24)41-15-20-4-3-9-39-20)36-7-5-18(6-8-36)14-40-22-10-19(11-29-23(22)28)21-12-35(2)16-30-21/h10-12,16-18,20,37H,3-9,13-15H2,1-2H3,(H2,28,29)(H,31,38)/t17-,20-/m1/s1
InChIKeyDZVRVWVHBSNBDD-YLJYHZDGSA-N
MW567.65 g/mol
LogP1.21
Rot. Bonds11

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide (PubChem CID 121409206) has the molecular formula C27H37N9O5 and a molecular weight of 567.65 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)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
PubChem CID121409206
Molecular FormulaC27H37N9O5
Molecular Weight567.65 g/mol
Exact Mass567.29
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C27H37N9O5/c1-17(13-37)31-25(38)24-32-26(34-27(33-24)41-15-20-4-3-9-39-20)36-7-5-18(6-8-36)14-40-22-10-19(11-29-23(22)28)21-12-35(2)16-30-21/h10-12,16-18,20,37H,3-9,13-15H2,1-2H3,(H2,28,29)(H,31,38)/t17-,20-/m1/s1
InChIKeyDZVRVWVHBSNBDD-YLJYHZDGSA-N
XLogP1.21
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 51.21
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)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]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)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide (CID 121409206) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]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)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]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)-1-hydroxypropan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide is C[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide?
The InChIKey is DZVRVWVHBSNBDD-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H37N9O5/c1-17(13-37)31-25(38)24-32-26(34-27(33-24)41-15-20-4-3-9-39-20)36-7-5-18(6-8-36)14-40-22-10-19(11-29-23(22)28)21-12-35(2)16-30-21/h10-12,16-18,20,37H,3-9,13-15H2,1-2H3,(H2,28,29)(H,31,38)/t17-,20-/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)-oxolan-2-yl]methoxy]-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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 1.21, 11 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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).