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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide

C29H41N9O5 — CID 121409379

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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(C)O
InChIInChI=1S/C29H41N9O5/c1-18(29(2,3)40)33-26(39)25-34-27(36-28(35-25)43-16-21-6-5-11-41-21)38-9-7-19(8-10-38)15-42-23-12-20(13-31-24(23)30)22-14-37(4)17-32-22/h12-14,17-19,21,40H,5-11,15-16H2,1-4H3,(H2,30,31)(H,33,39)/t18-,21-/m1/s1
InChIKeyKVOCVVYYZRCYOY-WIYYLYMNSA-N
MW595.71 g/mol
LogP1.99
Rot. Bonds11

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)-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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide (PubChem CID 121409379) has the molecular formula C29H41N9O5 and a molecular weight of 595.71 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)-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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
PubChem CID121409379
Molecular FormulaC29H41N9O5
Molecular Weight595.71 g/mol
Exact Mass595.32
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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(C)O
InChIInChI=1S/C29H41N9O5/c1-18(29(2,3)40)33-26(39)25-34-27(36-28(35-25)43-16-21-6-5-11-41-21)38-9-7-19(8-10-38)15-42-23-12-20(13-31-24(23)30)22-14-37(4)17-32-22/h12-14,17-19,21,40H,5-11,15-16H2,1-4H3,(H2,30,31)(H,33,39)/t18-,21-/m1/s1
InChIKeyKVOCVVYYZRCYOY-WIYYLYMNSA-N
XLogP1.99
TPSA175.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 51.99
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)-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)-3-hydroxy-3-methylbutan-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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide (CID 121409379) 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)-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)-3-hydroxy-3-methylbutan-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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide is C[C@@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(C)O.
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)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide?
The InChIKey is KVOCVVYYZRCYOY-WIYYLYMNSA-N. The full InChI is InChI=1S/C29H41N9O5/c1-18(29(2,3)40)33-26(39)25-34-27(36-28(35-25)43-16-21-6-5-11-41-21)38-9-7-19(8-10-38)15-42-23-12-20(13-31-24(23)30)22-14-37(4)17-32-22/h12-14,17-19,21,40H,5-11,15-16H2,1-4H3,(H2,30,31)(H,33,39)/t18-,21-/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)-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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide has a molecular weight of 595.71 g/mol, XLogP of 1.99, 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)-3-hydroxy-3-methylbutan-2-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).