(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol

C19H29F5N4O2 — CID 178126589

IUPAC(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
SMILESCC1CC1C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C13H20N4O.C5H8F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-3-2-4(3)5(6)7;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);3-5H,2H2,1H3;5H/t10-;;/m1../s1
InChIKeyIDCKRYYGOBNOSU-YQFADDPSSA-N
MW440.46 g/mol
LogP3.87
Rot. Bonds6

About (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol

(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol (PubChem CID 178126589) has the molecular formula C19H29F5N4O2 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
PubChem CID178126589
Molecular FormulaC19H29F5N4O2
Molecular Weight440.46 g/mol
Exact Mass440.22
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
SMILESCC1CC1C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F
InChIInChI=1S/C13H20N4O.C5H8F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-3-2-4(3)5(6)7;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);3-5H,2H2,1H3;5H/t10-;;/m1../s1
InChIKeyIDCKRYYGOBNOSU-YQFADDPSSA-N
XLogP3.87
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-Propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56885882
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-{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
1-(Azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethanone;ethane;trifluoro(methoxy)methane
CID 178126452
(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
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
CID 178126527
(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126549

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol (CID 178126589) is (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol is CC1CC1C(F)F.CCCc1cc(N[C@H](C)C(=O)N2CCC2)ncn1.OC(F)(F)F.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol?
The InChIKey is IDCKRYYGOBNOSU-YQFADDPSSA-N. The full InChI is InChI=1S/C13H20N4O.C5H8F2.CHF3O/c1-3-5-11-8-12(15-9-14-11)16-10(2)13(18)17-6-4-7-17;1-3-2-4(3)5(6)7;2-1(3,4)5/h8-10H,3-7H2,1-2H3,(H,14,15,16);3-5H,2H2,1H3;5H/t10-;;/m1../s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol?
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol has a molecular weight of 440.46 g/mol, XLogP of 3.87, 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-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol is sourced from PubChem (CID 178126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).