[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone

C23H24BrFN6OS — CID 67286327

IUPAC[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C23H24BrFN6OS/c1-30(2)23-29-19(20(33-23)14-4-3-5-16(25)8-14)21(32)31-17-7-6-13(9-17)18(31)12-28-22-26-10-15(24)11-27-22/h3-5,8,10-11,13,17-18H,6-7,9,12H2,1-2H3,(H,26,27,28)/t13-,17+,18+/m0/s1
InChIKeyCKKJRGOSBYDMJS-MORSLUCNSA-N
MW531.46 g/mol
LogP4.67
Rot. Bonds6

About [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone

[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 67286327) has the molecular formula C23H24BrFN6OS and a molecular weight of 531.46 g/mol. Its IUPAC name is [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID67286327
Molecular FormulaC23H24BrFN6OS
Molecular Weight531.46 g/mol
Exact Mass530.09
IUPAC Name[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C23H24BrFN6OS/c1-30(2)23-29-19(20(33-23)14-4-3-5-16(25)8-14)21(32)31-17-7-6-13(9-17)18(31)12-28-22-26-10-15(24)11-27-22/h3-5,8,10-11,13,17-18H,6-7,9,12H2,1-2H3,(H,26,27,28)/t13-,17+,18+/m0/s1
InChIKeyCKKJRGOSBYDMJS-MORSLUCNSA-N
XLogP4.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone (CID 67286327) is [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone is CN(C)c1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2cccc(F)c2)s1.
What is the InChIKey of [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is CKKJRGOSBYDMJS-MORSLUCNSA-N. The full InChI is InChI=1S/C23H24BrFN6OS/c1-30(2)23-29-19(20(33-23)14-4-3-5-16(25)8-14)21(32)31-17-7-6-13(9-17)18(31)12-28-22-26-10-15(24)11-27-22/h3-5,8,10-11,13,17-18H,6-7,9,12H2,1-2H3,(H,26,27,28)/t13-,17+,18+/m0/s1.
What are the key properties of [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone?
[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 531.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(dimethylamino)-5-(3-fluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67286327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).