tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

C28H40N6O5S — CID 87055117

IUPACtert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(N(C)c3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H40N6O5S/c1-19-26(35)32(8)23-12-13-24(31(7)21-10-9-11-22(18-21)40(37,38)30(5)6)29-25(23)34(19)20-14-16-33(17-15-20)27(36)39-28(2,3)4/h9-13,18-20H,14-17H2,1-8H3/t19-/m1/s1
InChIKeyFVUZPIZKKZYQPO-LJQANCHMSA-N
MW572.73 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (PubChem CID 87055117) has the molecular formula C28H40N6O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
PubChem CID87055117
Molecular FormulaC28H40N6O5S
Molecular Weight572.73 g/mol
Exact Mass572.28
IUPAC Nametert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(N(C)c3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H40N6O5S/c1-19-26(35)32(8)23-12-13-24(31(7)21-10-9-11-22(18-21)40(37,38)30(5)6)29-25(23)34(19)20-14-16-33(17-15-20)27(36)39-28(2,3)4/h9-13,18-20H,14-17H2,1-8H3/t19-/m1/s1
InChIKeyFVUZPIZKKZYQPO-LJQANCHMSA-N
XLogP3.67
TPSA106.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (CID 87055117) is tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is C[C@@H]1C(=O)N(C)c2ccc(N(C)c3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The InChIKey is FVUZPIZKKZYQPO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H40N6O5S/c1-19-26(35)32(8)23-12-13-24(31(7)21-10-9-11-22(18-21)40(37,38)30(5)6)29-25(23)34(19)20-14-16-33(17-15-20)27(36)39-28(2,3)4/h9-13,18-20H,14-17H2,1-8H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate has a molecular weight of 572.73 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-6-[3-(dimethylsulfamoyl)-N-methylanilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87055117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).