(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C19H21F3N4O3 — CID 178127324

IUPAC(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(OC3CC3)ccc12)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C19H21F3N4O3/c1-10(18(27)26-8-16(11(26)2)29-19(20,21)22)25-17-14-6-5-13(28-12-3-4-12)7-15(14)23-9-24-17/h5-7,9-12,16H,3-4,8H2,1-2H3,(H,23,24,25)/t10-,11+,16+/m1/s1
InChIKeyANJJTIUZAWNVIX-GDLVEWKHSA-N
MW410.40 g/mol
LogP3.11
Rot. Bonds6

About (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178127324) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178127324
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(OC3CC3)ccc12)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C19H21F3N4O3/c1-10(18(27)26-8-16(11(26)2)29-19(20,21)22)25-17-14-6-5-13(28-12-3-4-12)7-15(14)23-9-24-17/h5-7,9-12,16H,3-4,8H2,1-2H3,(H,23,24,25)/t10-,11+,16+/m1/s1
InChIKeyANJJTIUZAWNVIX-GDLVEWKHSA-N
XLogP3.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S,3R)-3-ethoxy-2-methylazetidin-1-yl]-2-[(7-methylquinazolin-4-yl)amino]propan-1-one
CID 178126909
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126900
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
(2R)-2-[[6-(5-chloro-2-pyridinyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127193
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126578
potassium;1-[[7-(difluoromethoxy)quinazolin-4-yl]amino]propan-2-one;(1R)-1-methyl-3-(trifluoromethoxy)cyclohexane
CID 178126924
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
CID 178126825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178127324) is (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1ncnc2cc(OC3CC3)ccc12)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is ANJJTIUZAWNVIX-GDLVEWKHSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-10(18(27)26-8-16(11(26)2)29-19(20,21)22)25-17-14-6-5-13(28-12-3-4-12)7-15(14)23-9-24-17/h5-7,9-12,16H,3-4,8H2,1-2H3,(H,23,24,25)/t10-,11+,16+/m1/s1.
What are the key properties of (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 410.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).