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

C24H28N4O — CID 162799066

IUPACN-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccccc2)n1
InChIInChI=1S/C24H28N4O/c1-17-26-22(13-23(27-17)24-8-5-11-29-24)21-16-28-10-9-19(21)12-20(28)15-25-14-18-6-3-2-4-7-18/h2-8,11,13,19-21,25H,9-10,12,14-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyOCZDHSMOAFGDEB-PWRODBHTSA-N
MW388.51 g/mol
LogP4.01
Rot. Bonds6

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

N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 162799066) has the molecular formula C24H28N4O and a molecular weight of 388.51 g/mol. Its IUPAC name is N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID162799066
Molecular FormulaC24H28N4O
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC NameN-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccccc2)n1
InChIInChI=1S/C24H28N4O/c1-17-26-22(13-23(27-17)24-8-5-11-29-24)21-16-28-10-9-19(21)12-20(28)15-25-14-18-6-3-2-4-7-18/h2-8,11,13,19-21,25H,9-10,12,14-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyOCZDHSMOAFGDEB-PWRODBHTSA-N
XLogP4.01
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[(2R,4R,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 162844523
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
N-[4-[[(4-acetamidophenyl)methyl-[[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]amino]methyl]phenyl]acetamide
CID 45360406
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
[(2R,4S,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-acetylphenyl)carbamate
CID 40777270
[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360439
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162804838
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
[5-[[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]furan-2-yl]methanol
CID 163169666
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 26742404
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 162799066) is N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccccc2)n1.
What is the InChIKey of N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is OCZDHSMOAFGDEB-PWRODBHTSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-26-22(13-23(27-17)24-8-5-11-29-24)21-16-28-10-9-19(21)12-20(28)15-25-14-18-6-3-2-4-7-18/h2-8,11,13,19-21,25H,9-10,12,14-16H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 388.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,4S,5S)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 162799066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).