(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

C15H19F5N4O2 — CID 178126594

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C2CC(F)(F)C2)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C14H18F2N4O.CHF3O/c1-9(13(21)20-3-2-4-20)19-12-5-11(17-8-18-12)10-6-14(15,16)7-10;2-1(3,4)5/h5,8-10H,2-4,6-7H2,1H3,(H,17,18,19);5H/t9-;/m1./s1
InChIKeyFKHZGEUNVQVGQX-SBSPUUFOSA-N
MW382.33 g/mol
LogP2.52
Rot. Bonds4

About (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (PubChem CID 178126594) has the molecular formula C15H19F5N4O2 and a molecular weight of 382.33 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
PubChem CID178126594
Molecular FormulaC15H19F5N4O2
Molecular Weight382.33 g/mol
Exact Mass382.14
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
SMILESC[C@@H](Nc1cc(C2CC(F)(F)C2)ncn1)C(=O)N1CCC1.OC(F)(F)F
InChIInChI=1S/C14H18F2N4O.CHF3O/c1-9(13(21)20-3-2-4-20)19-12-5-11(17-8-18-12)10-6-14(15,16)7-10;2-1(3,4)5/h5,8-10H,2-4,6-7H2,1H3,(H,17,18,19);5H/t9-;/m1./s1
InChIKeyFKHZGEUNVQVGQX-SBSPUUFOSA-N
XLogP2.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol with MolForge

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Related Compounds

6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
1-(6-cyclopropylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 76146836
N~3~-[2-amino-6-(trans-3-aminocyclobutyl)pyrimidin-4-yl]-N~1~,N~3~-dimethyl-beta-alaninamide
CID 91766904
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
N-(2-{[6-(3-Hydroxycyclobutyl)pyrimidin-4-YL]amino}ethyl)acetamide
CID 91786630
N~1~-butyl-N~2~-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-N~2~-methylglycinamide
CID 91792104
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
6-propan-2-yl-N-[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]pyrimidin-4-amine
CID 90248745
(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
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol (CID 178126594) is (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is C[C@@H](Nc1cc(C2CC(F)(F)C2)ncn1)C(=O)N1CCC1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
The InChIKey is FKHZGEUNVQVGQX-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H18F2N4O.CHF3O/c1-9(13(21)20-3-2-4-20)19-12-5-11(17-8-18-12)10-6-14(15,16)7-10;2-1(3,4)5/h5,8-10H,2-4,6-7H2,1H3,(H,17,18,19);5H/t9-;/m1./s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol has a molecular weight of 382.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol is sourced from PubChem (CID 178126594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).