(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

C16H21F3N4O3 — CID 178126688

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C23COC(C2)C3)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H20N4O2.CHF3O/c1-10(14(20)19-3-2-4-19)18-13-5-12(16-9-17-13)15-6-11(7-15)21-8-15;2-1(3,4)5/h5,9-11H,2-4,6-8H2,1H3,(H,16,17,18);5H/t10-,11?,15?;/m1./s1
InChIKeyQPBATZRKLULPPI-VHRSHVHSSA-N
MW374.36 g/mol
LogP1.44
Rot. Bonds4

About (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (PubChem CID 178126688) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
PubChem CID178126688
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C23COC(C2)C3)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H20N4O2.CHF3O/c1-10(14(20)19-3-2-4-19)18-13-5-12(16-9-17-13)15-6-11(7-15)21-8-15;2-1(3,4)5/h5,9-11H,2-4,6-8H2,1H3,(H,16,17,18);5H/t10-,11?,15?;/m1./s1
InChIKeyQPBATZRKLULPPI-VHRSHVHSSA-N
XLogP1.44
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol with MolForge

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Related Compounds

(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
CID 178126484
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
(2R)-2-[[6-(1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126694
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2R)-2-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178126722
(2R)-2-[[6-(3-chloro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126727
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126802
1-(Azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
CID 178126842
(2R)-2-[[6-(4-fluoro-1-bicyclo[2.1.1]hexanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126948
(2R)-1-(azetidin-1-yl)-2-[[6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126974
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-3-hydroxy-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127035

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (CID 178126688) is (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is C[C@@H](Nc1cc(C23COC(C2)C3)ncn1)C(=O)N1CCC1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The InChIKey is QPBATZRKLULPPI-VHRSHVHSSA-N. The full InChI is InChI=1S/C15H20N4O2.CHF3O/c1-10(14(20)19-3-2-4-19)18-13-5-12(16-9-17-13)15-6-11(7-15)21-8-15;2-1(3,4)5/h5,9-11H,2-4,6-8H2,1H3,(H,16,17,18);5H/t10-,11?,15?;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol has a molecular weight of 374.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(2-oxabicyclo[2.1.1]hexan-4-yl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).