N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

C25H28N4O3 — CID 40776911

IUPACN-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)nc(C)n1
InChIInChI=1S/C25H28N4O3/c1-16-27-21(19-6-3-4-7-23(19)31-2)13-22(28-16)20-15-29-10-9-17(20)12-18(29)14-26-25(30)24-8-5-11-32-24/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,26,30)/t17-,18+,20-/m0/s1
InChIKeyZLZYKFIVFWVVSU-NSHGMRRFSA-N
MW432.52 g/mol
LogP3.66
Rot. Bonds6

About N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide

N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (PubChem CID 40776911) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
PubChem CID40776911
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
SMILESCOc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)nc(C)n1
InChIInChI=1S/C25H28N4O3/c1-16-27-21(19-6-3-4-7-23(19)31-2)13-22(28-16)20-15-29-10-9-17(20)12-18(29)14-26-25(30)24-8-5-11-32-24/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,26,30)/t17-,18+,20-/m0/s1
InChIKeyZLZYKFIVFWVVSU-NSHGMRRFSA-N
XLogP3.66
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide (CID 40776911) is N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)nc(C)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is ZLZYKFIVFWVVSU-NSHGMRRFSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-27-21(19-6-3-4-7-23(19)31-2)13-22(28-16)20-15-29-10-9-17(20)12-18(29)14-26-25(30)24-8-5-11-32-24/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,26,30)/t17-,18+,20-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide?
N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 40776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).