7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C23H24ClF3N4OS — CID 144834143

IUPAC7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H24ClF3N4OS/c1-2-33-21-4-3-16(24)7-15(21)11-31-13-29-20-8-14(10-30-6-5-17(28)12-30)19(23(25,26)27)9-18(20)22(31)32/h3-4,7-9,13,17H,2,5-6,10-12,28H2,1H3/t17-/m1/s1
InChIKeyVJYKXUPPLFHBLZ-QGZVFWFLSA-N
MW496.99 g/mol
LogP4.76
Rot. Bonds6

About 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 144834143) has the molecular formula C23H24ClF3N4OS and a molecular weight of 496.99 g/mol. Its IUPAC name is 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID144834143
Molecular FormulaC23H24ClF3N4OS
Molecular Weight496.99 g/mol
Exact Mass496.13
IUPAC Name7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C23H24ClF3N4OS/c1-2-33-21-4-3-16(24)7-15(21)11-31-13-29-20-8-14(10-30-6-5-17(28)12-30)19(23(25,26)27)9-18(20)22(31)32/h3-4,7-9,13,17H,2,5-6,10-12,28H2,1H3/t17-/m1/s1
InChIKeyVJYKXUPPLFHBLZ-QGZVFWFLSA-N
XLogP4.76
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one;methanethiol
CID 144834099
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042973
3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 144834248
7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122504859
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-7-(piperidin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one;methanamine
CID 144834124
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505122
(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
CID 147778428
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
2-amino-N-[(3S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]acetamide
CID 118042955
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938

Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 144834143) is 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(Cl)cc1Cn1cnc2cc(CN3CC[C@@H](N)C3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is VJYKXUPPLFHBLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24ClF3N4OS/c1-2-33-21-4-3-16(24)7-15(21)11-31-13-29-20-8-14(10-30-6-5-17(28)12-30)19(23(25,26)27)9-18(20)22(31)32/h3-4,7-9,13,17H,2,5-6,10-12,28H2,1H3/t17-/m1/s1.
What are the key properties of 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 496.99 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 144834143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).