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

C22H22BrN5OS — CID 67286470

IUPAC[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22BrN5OS/c1-13-27-19(20(30-13)14-5-3-2-4-6-14)21(29)28-17-8-7-15(9-17)18(28)12-26-22-24-10-16(23)11-25-22/h2-6,10-11,15,17-18H,7-9,12H2,1H3,(H,24,25,26)/t15-,17+,18+/m0/s1
InChIKeyDVZPTBQSJBPMHX-CGTJXYLNSA-N
MW484.42 g/mol
LogP4.78
Rot. Bonds5

About [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 67286470) has the molecular formula C22H22BrN5OS and a molecular weight of 484.42 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-methyl-5-phenyl-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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID67286470
Molecular FormulaC22H22BrN5OS
Molecular Weight484.42 g/mol
Exact Mass483.07
IUPAC Name[(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H22BrN5OS/c1-13-27-19(20(30-13)14-5-3-2-4-6-14)21(29)28-17-8-7-15(9-17)18(28)12-26-22-24-10-16(23)11-25-22/h2-6,10-11,15,17-18H,7-9,12H2,1H3,(H,24,25,26)/t15-,17+,18+/m0/s1
InChIKeyDVZPTBQSJBPMHX-CGTJXYLNSA-N
XLogP4.78
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-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-methyl-5-phenyl-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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 67286470) is [(1R,3S,4S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-methyl-5-phenyl-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-methyl-5-phenyl-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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2CNc2ncc(Br)cn2)c(-c2ccccc2)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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is DVZPTBQSJBPMHX-CGTJXYLNSA-N. The full InChI is InChI=1S/C22H22BrN5OS/c1-13-27-19(20(30-13)14-5-3-2-4-6-14)21(29)28-17-8-7-15(9-17)18(28)12-26-22-24-10-16(23)11-25-22/h2-6,10-11,15,17-18H,7-9,12H2,1H3,(H,24,25,26)/t15-,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-methyl-5-phenyl-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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 484.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67286470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).