[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone

C23H22BrN5OS — CID 67081507

IUPAC[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1nc(C2CC2)sc1-c1ccccc1)N1C(CNc2ncc(Br)cn2)CC2C[C@@H]21
InChIInChI=1S/C23H22BrN5OS/c24-16-10-25-23(26-11-16)27-12-17-8-15-9-18(15)29(17)22(30)19-20(13-4-2-1-3-5-13)31-21(28-19)14-6-7-14/h1-5,10-11,14-15,17-18H,6-9,12H2,(H,25,26,27)/t15?,17?,18-/m0/s1
InChIKeyMVPBEYORUDQRHJ-VJFUWPCTSA-N
MW496.43 g/mol
LogP4.96
Rot. Bonds6

About [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone

[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 67081507) has the molecular formula C23H22BrN5OS and a molecular weight of 496.43 g/mol. Its IUPAC name is [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID67081507
Molecular FormulaC23H22BrN5OS
Molecular Weight496.43 g/mol
Exact Mass495.07
IUPAC Name[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1nc(C2CC2)sc1-c1ccccc1)N1C(CNc2ncc(Br)cn2)CC2C[C@@H]21
InChIInChI=1S/C23H22BrN5OS/c24-16-10-25-23(26-11-16)27-12-17-8-15-9-18(15)29(17)22(30)19-20(13-4-2-1-3-5-13)31-21(28-19)14-6-7-14/h1-5,10-11,14-15,17-18H,6-9,12H2,(H,25,26,27)/t15?,17?,18-/m0/s1
InChIKeyMVPBEYORUDQRHJ-VJFUWPCTSA-N
XLogP4.96
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
N-[[(1S,3S,5S)-2-(2-cyclopropyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67081335
[(1R,3S,4S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67285918
N-[[(1S,3S,5S)-2-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,3-dihydro-1-benzofuran-4-carboxamide
CID 67081298
[(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
N-[[(3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-bromobenzamide
CID 87261127
[(1S,2S,5R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 68634995
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101
N-[[(3S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 24989837
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3S)-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2-azabicyclo[4.1.0]heptan-2-yl]methanone
CID 161418573
N-[[(1S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 67081374
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341763

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 67081507) is [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1nc(C2CC2)sc1-c1ccccc1)N1C(CNc2ncc(Br)cn2)CC2C[C@@H]21.
What is the InChIKey of [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MVPBEYORUDQRHJ-VJFUWPCTSA-N. The full InChI is InChI=1S/C23H22BrN5OS/c24-16-10-25-23(26-11-16)27-12-17-8-15-9-18(15)29(17)22(30)19-20(13-4-2-1-3-5-13)31-21(28-19)14-6-7-14/h1-5,10-11,14-15,17-18H,6-9,12H2,(H,25,26,27)/t15?,17?,18-/m0/s1.
What are the key properties of [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 496.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[[(5-bromopyrimidin-2-yl)amino]methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-(2-cyclopropyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 67081507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).