2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid

C26H28N6O6S — CID 23523646

IUPAC2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid
SMILESCC1=C2C(=O)N(c3ccccc3)N=C2N(C)C(=O)/C1=N\c1ccc(N(CCNS(C)(=O)=O)CC(=O)O)cc1C
InChIInChI=1S/C26H28N6O6S/c1-16-14-19(31(15-21(33)34)13-12-27-39(4,37)38)10-11-20(16)28-23-17(2)22-24(30(3)26(23)36)29-32(25(22)35)18-8-6-5-7-9-18/h5-11,14,27H,12-13,15H2,1-4H3,(H,33,34)/b28-23-
InChIKeyLDLJHFXYXIJOLY-NFFVHWSESA-N
MW552.61 g/mol
LogP1.66
Rot. Bonds9

About 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid

2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid (PubChem CID 23523646) has the molecular formula C26H28N6O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid
PubChem CID23523646
Molecular FormulaC26H28N6O6S
Molecular Weight552.61 g/mol
Exact Mass552.18
IUPAC Name2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid
SMILESCC1=C2C(=O)N(c3ccccc3)N=C2N(C)C(=O)/C1=N\c1ccc(N(CCNS(C)(=O)=O)CC(=O)O)cc1C
InChIInChI=1S/C26H28N6O6S/c1-16-14-19(31(15-21(33)34)13-12-27-39(4,37)38)10-11-20(16)28-23-17(2)22-24(30(3)26(23)36)29-32(25(22)35)18-8-6-5-7-9-18/h5-11,14,27H,12-13,15H2,1-4H3,(H,33,34)/b28-23-
InChIKeyLDLJHFXYXIJOLY-NFFVHWSESA-N
XLogP1.66
TPSA152.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
CID 27274822
disodium;3-[[4-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-5-oxo-1-phenylpyrazol-3-yl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
CID 58864856
sodium 3-[[4-[6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzenesulfonate
CID 58776963
N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide
CID 20738911
6-tert-butyl-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-[4-(sulfinatoamino)phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 71197480
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
CID 59705946
3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 22900483
5-[3-[4-(diethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzene-1,3-dicarboxylic acid
CID 22900604
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid
CID 59800119
3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-N-(2-chlorophenyl)-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-oxopropanamide
CID 23382975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid?
The IUPAC name of 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid (CID 23523646) is 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid?
The canonical SMILES for 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid is CC1=C2C(=O)N(c3ccccc3)N=C2N(C)C(=O)/C1=N\c1ccc(N(CCNS(C)(=O)=O)CC(=O)O)cc1C.
What is the InChIKey of 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid?
The InChIKey is LDLJHFXYXIJOLY-NFFVHWSESA-N. The full InChI is InChI=1S/C26H28N6O6S/c1-16-14-19(31(15-21(33)34)13-12-27-39(4,37)38)10-11-20(16)28-23-17(2)22-24(30(3)26(23)36)29-32(25(22)35)18-8-6-5-7-9-18/h5-11,14,27H,12-13,15H2,1-4H3,(H,33,34)/b28-23-.
What are the key properties of 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid?
2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid has a molecular weight of 552.61 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,7-dimethyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene)amino]-N-[2-(methanesulfonamido)ethyl]-3-methylanilino]acetic acid is sourced from PubChem (CID 23523646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).