1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one

C27H32N6O3S — CID 118607961

IUPAC1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
SMILESCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2N1Cc1ccccc1
InChIInChI=1S/C27H32N6O3S/c1-20-27(34)31(3)25-18-28-26(17-24(25)33(20)19-21-7-5-4-6-8-21)29-22-9-11-23(12-10-22)37(35,36)32-15-13-30(2)14-16-32/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,28,29)
InChIKeyJZSLVMDLEZIILQ-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.13
Rot. Bonds6

About 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one

1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one (PubChem CID 118607961) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
PubChem CID118607961
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one
SMILESCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2N1Cc1ccccc1
InChIInChI=1S/C27H32N6O3S/c1-20-27(34)31(3)25-18-28-26(17-24(25)33(20)19-21-7-5-4-6-8-21)29-22-9-11-23(12-10-22)37(35,36)32-15-13-30(2)14-16-32/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,28,29)
InChIKeyJZSLVMDLEZIILQ-UHFFFAOYSA-N
XLogP3.13
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6,7-dihydro-2H-pyrido[3,4-b]pyrazin-3-one
CID 144979915
5-(4-methylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)pyridin-2-amine
CID 55346524
N-(3,5-dimethylphenyl)-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 5268226
2-N,2-N-dimethyl-1-N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-phenylpropane-1,2-diamine
CID 55346850
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-6-piperidin-1-ylpyridin-3-amine
CID 55511360
5-(4-methylpiperazin-1-yl)sulfonyl-N-[(1-phenylcyclopentyl)methyl]pyridin-2-amine
CID 55465237
4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol
CID 133495668
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-methyl-4-[[6-[2-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 133406857
(3R)-5-(4-benzylpiperazin-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186077
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one (CID 118607961) is 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one is CC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
The InChIKey is JZSLVMDLEZIILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-20-27(34)31(3)25-18-28-26(17-24(25)33(20)19-21-7-5-4-6-8-21)29-22-9-11-23(12-10-22)37(35,36)32-15-13-30(2)14-16-32/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,28,29).
What are the key properties of 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one?
1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one has a molecular weight of 520.66 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dimethyl-7-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2H-pyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 118607961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).