2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C25H35N5O2 — CID 40776971

IUPAC2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COC)nc(-c2ccncc2)n1
InChIInChI=1S/C25H35N5O2/c1-4-17(5-2)22-13-23(29-25(28-22)18-6-9-26-10-7-18)21-15-30-11-8-19(21)12-20(30)14-27-24(31)16-32-3/h6-7,9-10,13,17,19-21H,4-5,8,11-12,14-16H2,1-3H3,(H,27,31)/t19-,20+,21-/m0/s1
InChIKeyNXKVMOUCSLJBKA-HBMCJLEFSA-N
MW437.59 g/mol
LogP3.38
Rot. Bonds9

About 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 40776971) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID40776971
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COC)nc(-c2ccncc2)n1
InChIInChI=1S/C25H35N5O2/c1-4-17(5-2)22-13-23(29-25(28-22)18-6-9-26-10-7-18)21-15-30-11-8-19(21)12-20(30)14-27-24(31)16-32-3/h6-7,9-10,13,17,19-21H,4-5,8,11-12,14-16H2,1-3H3,(H,27,31)/t19-,20+,21-/m0/s1
InChIKeyNXKVMOUCSLJBKA-HBMCJLEFSA-N
XLogP3.38
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 40776971) is 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)COC)nc(-c2ccncc2)n1.
What is the InChIKey of 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is NXKVMOUCSLJBKA-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-4-17(5-2)22-13-23(29-25(28-22)18-6-9-26-10-7-18)21-15-30-11-8-19(21)12-20(30)14-27-24(31)16-32-3/h6-7,9-10,13,17,19-21H,4-5,8,11-12,14-16H2,1-3H3,(H,27,31)/t19-,20+,21-/m0/s1.
What are the key properties of 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 40776971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).