1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C23H23F4N5O2 — CID 23653703

IUPAC1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCN(C)c1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C23H23F4N5O2/c1-31(2)21-18-12-15(24)5-8-19(18)29-22(30-21)28-16-9-10-32(13-16)20(33)11-14-3-6-17(7-4-14)34-23(25,26)27/h3-8,12,16H,9-11,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyJSYHCBOJJMMDET-INIZCTEOSA-N
MW477.46 g/mol
LogP3.99
Rot. Bonds6

About 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 23653703) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID23653703
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Name1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCN(C)c1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccc(F)cc12
InChIInChI=1S/C23H23F4N5O2/c1-31(2)21-18-12-15(24)5-8-19(18)29-22(30-21)28-16-9-10-32(13-16)20(33)11-14-3-6-17(7-4-14)34-23(25,26)27/h3-8,12,16H,9-11,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1
InChIKeyJSYHCBOJJMMDET-INIZCTEOSA-N
XLogP3.99
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-[[4-(dimethylamino)-5-methylquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653704
1-[3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 67442096
1-[(3S)-3-[(4-piperazin-1-ylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 23653874
2-chloro-4-(4-methyl-1,4-diazepan-1-yl)quinazoline;1-[(3S)-3-[[4-(4-methyl-1,4-diazepan-1-yl)quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 159015414
1-[(3R,4R)-3-hydroxy-4-[[6-methoxy-4-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 16750539
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
(3R)-N,N-dimethyl-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidine-3-carboxamide
CID 52539875
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 23653703) is 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is CN(C)c1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccc(F)cc12.
What is the InChIKey of 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JSYHCBOJJMMDET-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-31(2)21-18-12-15(24)5-8-19(18)29-22(30-21)28-16-9-10-32(13-16)20(33)11-14-3-6-17(7-4-14)34-23(25,26)27/h3-8,12,16H,9-11,13H2,1-2H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 477.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(dimethylamino)-6-fluoroquinazolin-2-yl]amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 23653703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).