[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

C29H29FN6O2S — CID 170521322

IUPAC[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN6O2S/c1-16-25(39-27(34-16)26-32-9-4-10-33-26)28(37)36-14-21-22(15-36)24(21)38-23-13-18(29(2,3)31)12-20(35-23)11-17-5-7-19(30)8-6-17/h4-10,12-13,21-22,24H,11,14-15,31H2,1-3H3
InChIKeyPUESFDODOPTSPY-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.38
Rot. Bonds7

About [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 170521322) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID170521322
Molecular FormulaC29H29FN6O2S
Molecular Weight544.66 g/mol
Exact Mass544.21
IUPAC Name[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN6O2S/c1-16-25(39-27(34-16)26-32-9-4-10-33-26)28(37)36-14-21-22(15-36)24(21)38-23-13-18(29(2,3)31)12-20(35-23)11-17-5-7-19(30)8-6-17/h4-10,12-13,21-22,24H,11,14-15,31H2,1-3H3
InChIKeyPUESFDODOPTSPY-UHFFFAOYSA-N
XLogP4.38
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337326
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337320
CID 174145563
CID 174145563
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-methyl-2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]methanone
CID 170521237
(3S,4S)-4-methyl-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952421
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120736920
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120658164
[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521351
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(5-fluoro-1,3-thiazol-4-yl)-1-methylpyrazol-5-yl]methanone
CID 170521176
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-fluoro-1-methyl-3-(1,3-thiazol-4-yl)pyrazol-5-yl]methanone
CID 170323231

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (CID 170521322) is [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ncccn2)sc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(Cc2ccc(F)cc2)n1.
What is the InChIKey of [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is PUESFDODOPTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2S/c1-16-25(39-27(34-16)26-32-9-4-10-33-26)28(37)36-14-21-22(15-36)24(21)38-23-13-18(29(2,3)31)12-20(35-23)11-17-5-7-19(30)8-6-17/h4-10,12-13,21-22,24H,11,14-15,31H2,1-3H3.
What are the key properties of [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 544.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 170521322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).