(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol

C19H30F4N4O2 — CID 178127069

IUPAC(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol
SMILESC/C=C/CC.CCCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F.OC(F)(F)F
InChIInChI=1S/C13H19FN4O.C5H10.CHF3O/c1-3-5-10-11(14)12(16-8-15-10)17-9(2)13(19)18-6-4-7-18;1-3-5-4-2;2-1(3,4)5/h8-9H,3-7H2,1-2H3,(H,15,16,17);3,5H,4H2,1-2H3;5H/b;5-3+;/t9-;;/m1../s1
InChIKeyIZSNUALHMQIHDN-QBKVJIDBSA-N
MW422.47 g/mol
LogP4.07
Rot. Bonds6

About (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol (PubChem CID 178127069) has the molecular formula C19H30F4N4O2 and a molecular weight of 422.47 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol
PubChem CID178127069
Molecular FormulaC19H30F4N4O2
Molecular Weight422.47 g/mol
Exact Mass422.23
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol
SMILESC/C=C/CC.CCCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F.OC(F)(F)F
InChIInChI=1S/C13H19FN4O.C5H10.CHF3O/c1-3-5-10-11(14)12(16-8-15-10)17-9(2)13(19)18-6-4-7-18;1-3-5-4-2;2-1(3,4)5/h8-9H,3-7H2,1-2H3,(H,15,16,17);3,5H,4H2,1-2H3;5H/b;5-3+;/t9-;;/m1../s1
InChIKeyIZSNUALHMQIHDN-QBKVJIDBSA-N
XLogP4.07
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 121020662
1-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-3-methylurea
CID 121537353
1-(Azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethanone;ethane;trifluoro(methoxy)methane
CID 178126452
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one
CID 178126624
1-(Azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol
CID 178126630
(2R)-2-[[6-(3-fluorobut-3-enyl)pyrimidin-4-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 178126666
(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
1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane
CID 178126730
1-(Azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone
CID 178126737

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol (CID 178127069) is (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol is C/C=C/CC.CCCc1ncnc(N[C@H](C)C(=O)N2CCC2)c1F.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol?
The InChIKey is IZSNUALHMQIHDN-QBKVJIDBSA-N. The full InChI is InChI=1S/C13H19FN4O.C5H10.CHF3O/c1-3-5-10-11(14)12(16-8-15-10)17-9(2)13(19)18-6-4-7-18;1-3-5-4-2;2-1(3,4)5/h8-9H,3-7H2,1-2H3,(H,15,16,17);3,5H,4H2,1-2H3;5H/b;5-3+;/t9-;;/m1../s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol has a molecular weight of 422.47 g/mol, XLogP of 4.07, 6 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-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol is sourced from PubChem (CID 178127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).