2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one

C23H25ClF3N5O4S — CID 118042775

IUPAC2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(N)nc2c(CN3CCNCC3)cc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C23H25ClF3N5O4S/c1-2-37(34,35)19-4-3-16(24)9-14(19)13-32-21(33)18-11-17(36-23(25,26)27)10-15(20(18)30-22(32)28)12-31-7-5-29-6-8-31/h3-4,9-11,29H,2,5-8,12-13H2,1H3,(H2,28,30)
InChIKeyYLAFLBMKLVRXKE-UHFFFAOYSA-N
MW560.00 g/mol
LogP2.78
Rot. Bonds7

About 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one

2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118042775) has the molecular formula C23H25ClF3N5O4S and a molecular weight of 560.00 g/mol. Its IUPAC name is 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118042775
Molecular FormulaC23H25ClF3N5O4S
Molecular Weight560.00 g/mol
Exact Mass559.13
IUPAC Name2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1c(N)nc2c(CN3CCNCC3)cc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C23H25ClF3N5O4S/c1-2-37(34,35)19-4-3-16(24)9-14(19)13-32-21(33)18-11-17(36-23(25,26)27)10-15(20(18)30-22(32)28)12-31-7-5-29-6-8-31/h3-4,9-11,29H,2,5-8,12-13H2,1H3,(H2,28,30)
InChIKeyYLAFLBMKLVRXKE-UHFFFAOYSA-N
XLogP2.78
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.00
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-(trifluoromethoxy)isoquinolin-1-one
CID 118043062
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 122504874
ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
CID 174741613
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042988
3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
CID 122504869
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid
CID 122552797
[(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid
CID 122552862
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 118042969
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 167531096
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505159

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one (CID 118042775) is 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(N)nc2c(CN3CCNCC3)cc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is YLAFLBMKLVRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O4S/c1-2-37(34,35)19-4-3-16(24)9-14(19)13-32-21(33)18-11-17(36-23(25,26)27)10-15(20(18)30-22(32)28)12-31-7-5-29-6-8-31/h3-4,9-11,29H,2,5-8,12-13H2,1H3,(H2,28,30).
What are the key properties of 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one?
2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 560.00 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118042775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).