(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one

C15H15ClF2N4O — CID 178127368

IUPAC(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
SMILESC[C@@H]1N(C(=O)[C@@H](C)Nc2ncnc3cc(Cl)ccc23)CC1(F)F
InChIInChI=1S/C15H15ClF2N4O/c1-8(14(23)22-6-15(17,18)9(22)2)21-13-11-4-3-10(16)5-12(11)19-7-20-13/h3-5,7-9H,6H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyLBBIHMXKMPSIIF-BDAKNGLRSA-N
MW340.76 g/mol
LogP2.95
Rot. Bonds3

About (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one

(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one (PubChem CID 178127368) has the molecular formula C15H15ClF2N4O and a molecular weight of 340.76 g/mol. Its IUPAC name is (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
PubChem CID178127368
Molecular FormulaC15H15ClF2N4O
Molecular Weight340.76 g/mol
Exact Mass340.09
IUPAC Name(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
SMILESC[C@@H]1N(C(=O)[C@@H](C)Nc2ncnc3cc(Cl)ccc23)CC1(F)F
InChIInChI=1S/C15H15ClF2N4O/c1-8(14(23)22-6-15(17,18)9(22)2)21-13-11-4-3-10(16)5-12(11)19-7-20-13/h3-5,7-9H,6H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyLBBIHMXKMPSIIF-BDAKNGLRSA-N
XLogP2.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
CID 178126825
2-[(7-chloroquinazolin-4-yl)amino]-N,N-dimethylpropanamide
CID 42961075
1-[3-[[(7-chloroquinazolin-4-yl)amino]methyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 167983059
(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)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127324
1-(azetidin-1-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone;difluoromethane
CID 178127443
1-(2-azaspiro[3.3]heptan-2-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone
CID 178127178
2-[(7-chloroquinazolin-4-yl)amino]butan-1-ol
CID 86910047
(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)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
4-[[(1R)-1-carboxylatoethyl]amino]quinazoline-7-carboxylate
CID 6984805

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one (CID 178127368) is (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one is C[C@@H]1N(C(=O)[C@@H](C)Nc2ncnc3cc(Cl)ccc23)CC1(F)F.
What is the InChIKey of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one?
The InChIKey is LBBIHMXKMPSIIF-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H15ClF2N4O/c1-8(14(23)22-6-15(17,18)9(22)2)21-13-11-4-3-10(16)5-12(11)19-7-20-13/h3-5,7-9H,6H2,1-2H3,(H,19,20,21)/t8-,9+/m1/s1.
What are the key properties of (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one?
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one has a molecular weight of 340.76 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).