1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C23H24F3N5O3S — CID 170155392

IUPAC1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C1CC(O)C1)C(=O)N([C@H]1CCN(C(=O)C(F)(F)F)c3c(C)cccc31)C2
InChIInChI=1S/C23H24F3N5O3S/c1-12-4-3-5-16-17(6-7-29(18(12)16)20(33)23(24,25)26)30-11-13-10-27-21(35-2)28-19(13)31(22(30)34)14-8-15(32)9-14/h3-5,10,14-15,17,32H,6-9,11H2,1-2H3/t14?,15?,17-/m0/s1
InChIKeyIIJXNUQEUMNELR-DQPZFDDXSA-N
MW507.54 g/mol
LogP3.81
Rot. Bonds3

About 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 170155392) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID170155392
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCSc1ncc2c(n1)N(C1CC(O)C1)C(=O)N([C@H]1CCN(C(=O)C(F)(F)F)c3c(C)cccc31)C2
InChIInChI=1S/C23H24F3N5O3S/c1-12-4-3-5-16-17(6-7-29(18(12)16)20(33)23(24,25)26)30-11-13-10-27-21(35-2)28-19(13)31(22(30)34)14-8-15(32)9-14/h3-5,10,14-15,17,32H,6-9,11H2,1-2H3/t14?,15?,17-/m0/s1
InChIKeyIIJXNUQEUMNELR-DQPZFDDXSA-N
XLogP3.81
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22125161
N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid
CID 166590556
8-(5-bromo-2-methylsulfanylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 166602954
(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid
CID 170156616
tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 137491220
[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
CID 174788526
1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159405437
(2-fluorophenyl)-(4-hydroxy-8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110636941
1-(4,8-dimethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 128707688
6-acetyl-8-(3-hydroxycyclobutyl)-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 155210559
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620188
2-(4-fluorophenyl)-1-(4-hydroxy-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110636958

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 170155392) is 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is CSc1ncc2c(n1)N(C1CC(O)C1)C(=O)N([C@H]1CCN(C(=O)C(F)(F)F)c3c(C)cccc31)C2.
What is the InChIKey of 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IIJXNUQEUMNELR-DQPZFDDXSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-12-4-3-5-16-17(6-7-29(18(12)16)20(33)23(24,25)26)30-11-13-10-27-21(35-2)28-19(13)31(22(30)34)14-8-15(32)9-14/h3-5,10,14-15,17,32H,6-9,11H2,1-2H3/t14?,15?,17-/m0/s1.
What are the key properties of 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 507.54 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 170155392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).