[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate

C23H30N6O6S — CID 121454238

IUPAC[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2N1C1CCN(OC(=O)O)CC1
InChIInChI=1S/C23H30N6O6S/c1-15-22(30)27(4)19-9-10-20(24-16-5-7-18(8-6-16)36(33,34)26(2)3)25-21(19)29(15)17-11-13-28(14-12-17)35-23(31)32/h5-10,15,17H,11-14H2,1-4H3,(H,24,25)(H,31,32)/t15-/m1/s1
InChIKeySCYGSUNBJMBKQU-OAHLLOKOSA-N
MW518.60 g/mol
LogP2.32
Rot. Bonds6

About [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate

[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate (PubChem CID 121454238) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
PubChem CID121454238
Molecular FormulaC23H30N6O6S
Molecular Weight518.60 g/mol
Exact Mass518.19
IUPAC Name[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2N1C1CCN(OC(=O)O)CC1
InChIInChI=1S/C23H30N6O6S/c1-15-22(30)27(4)19-9-10-20(24-16-5-7-18(8-6-16)36(33,34)26(2)3)25-21(19)29(15)17-11-13-28(14-12-17)35-23(31)32/h5-10,15,17H,11-14H2,1-4H3,(H,24,25)(H,31,32)/t15-/m1/s1
InChIKeySCYGSUNBJMBKQU-OAHLLOKOSA-N
XLogP2.32
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate with MolForge

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Related Compounds

4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid
CID 118608404
(3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
CID 90242235
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
tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate
CID 87055034
(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
(3R)-6-(2-methoxy-5-propan-2-ylsulfonylanilino)-1,3-dimethyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608972
3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 129202289
(3R)-6-(4-acetyl-2-methoxyanilino)-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121424054
(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118609000
(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608397
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58154158
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate?
The IUPAC name of [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) is [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate.
What is the SMILES notation for [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate?
The canonical SMILES for [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)(=O)N(C)C)cc3)nc2N1C1CCN(OC(=O)O)CC1.
What is the InChIKey of [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate?
The InChIKey is SCYGSUNBJMBKQU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30N6O6S/c1-15-22(30)27(4)19-9-10-20(24-16-5-7-18(8-6-16)36(33,34)26(2)3)25-21(19)29(15)17-11-13-28(14-12-17)35-23(31)32/h5-10,15,17H,11-14H2,1-4H3,(H,24,25)(H,31,32)/t15-/m1/s1.
What are the key properties of [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate?
[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate has a molecular weight of 518.60 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate is sourced from PubChem (CID 121454238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).