(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C25H33FN6O4S — CID 76902967

IUPAC(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)nc2N1C1CCOCC1
InChIInChI=1S/C25H33FN6O4S/c1-17-25(33)30(3)22-6-7-23(28-24(22)32(17)18-8-14-36-15-9-18)27-21-5-4-19(16-20(21)26)37(34,35)31-12-10-29(2)11-13-31/h4-7,16-18H,8-15H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyDJUAJXUWDKTSFC-QGZVFWFLSA-N
MW532.64 g/mol
LogP2.25
Rot. Bonds5

About (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 76902967) has the molecular formula C25H33FN6O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID76902967
Molecular FormulaC25H33FN6O4S
Molecular Weight532.64 g/mol
Exact Mass532.23
IUPAC Name(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)nc2N1C1CCOCC1
InChIInChI=1S/C25H33FN6O4S/c1-17-25(33)30(3)22-6-7-23(28-24(22)32(17)18-8-14-36-15-9-18)27-21-5-4-19(16-20(21)26)37(34,35)31-12-10-29(2)11-13-31/h4-7,16-18H,8-15H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyDJUAJXUWDKTSFC-QGZVFWFLSA-N
XLogP2.25
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

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Related Compounds

5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide
CID 87055030
2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile
CID 118608360
(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608920
5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile
CID 118608361
(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118612447
N-[2-(dimethylamino)ethyl]-3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-4-methoxybenzamide
CID 87055781
(3R)-6-(4-acetyl-2-methoxyanilino)-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121424054
[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
CID 121454238
1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
CID 126792044
cyclopropylmethyl 4-[[(3S)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoate
CID 145256246
(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 76901448
(3R)-6-chloro-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121412212

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 76902967) is (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)nc2N1C1CCOCC1.
What is the InChIKey of (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is DJUAJXUWDKTSFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33FN6O4S/c1-17-25(33)30(3)22-6-7-23(28-24(22)32(17)18-8-14-36-15-9-18)27-21-5-4-19(16-20(21)26)37(34,35)31-12-10-29(2)11-13-31/h4-7,16-18H,8-15H2,1-3H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 532.64 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 76902967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).