3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane

C39H40F4N6O5S2 — CID 162064785

IUPAC3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane
SMILESC.C.CC1C(=CN(C)C)C(=O)c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1.CC1c2cnc(N)nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18F2N2O3S.C18H14F2N4O2S.2CH4/c1-12-17(11-22(2)3)19(24)16-10-14(21)6-9-18(16)23(12)27(25,26)15-7-4-13(20)5-8-15;1-10-15-9-22-18(21)23-17(15)14-8-12(20)4-7-16(14)24(10)27(25,26)13-5-2-11(19)3-6-13;;/h4-12H,1-3H3;2-10H,1H3,(H2,21,22,23);2*1H4
InChIKeyZAHWKSKJQAYCDV-UHFFFAOYSA-N
MW812.91 g/mol
LogP7.74
Rot. Bonds5

About 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane

3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane (PubChem CID 162064785) has the molecular formula C39H40F4N6O5S2 and a molecular weight of 812.91 g/mol. Its IUPAC name is 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane.

Molecular Properties

Compound Name3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane
PubChem CID162064785
Molecular FormulaC39H40F4N6O5S2
Molecular Weight812.91 g/mol
Exact Mass812.24
IUPAC Name3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane
SMILESC.C.CC1C(=CN(C)C)C(=O)c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1.CC1c2cnc(N)nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18F2N2O3S.C18H14F2N4O2S.2CH4/c1-12-17(11-22(2)3)19(24)16-10-14(21)6-9-18(16)23(12)27(25,26)15-7-4-13(20)5-8-15;1-10-15-9-22-18(21)23-17(15)14-8-12(20)4-7-16(14)24(10)27(25,26)13-5-2-11(19)3-6-13;;/h4-12H,1-3H3;2-10H,1H3,(H2,21,22,23);2*1H4
InChIKeyZAHWKSKJQAYCDV-UHFFFAOYSA-N
XLogP7.74
TPSA146.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.91
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane?
The IUPAC name of 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane (CID 162064785) is 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane.
What is the SMILES notation for 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane?
The canonical SMILES for 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane is C.C.CC1C(=CN(C)C)C(=O)c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1.CC1c2cnc(N)nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane?
The InChIKey is ZAHWKSKJQAYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S.C18H14F2N4O2S.2CH4/c1-12-17(11-22(2)3)19(24)16-10-14(21)6-9-18(16)23(12)27(25,26)15-7-4-13(20)5-8-15;1-10-15-9-22-18(21)23-17(15)14-8-12(20)4-7-16(14)24(10)27(25,26)13-5-2-11(19)3-6-13;;/h4-12H,1-3H3;2-10H,1H3,(H2,21,22,23);2*1H4.
What are the key properties of 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane?
3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane has a molecular weight of 812.91 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylidene)-6-fluoro-1-(4-fluorophenyl)sulfonyl-2-methyl-2H-quinolin-4-one;9-fluoro-6-(4-fluorophenyl)sulfonyl-5-methyl-5H-pyrimido[5,4-c]quinolin-2-amine;methane is sourced from PubChem (CID 162064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).