4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide

C20H27N7O2S — CID 143647157

IUPAC4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide
SMILESCN(CCCN)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(CN(N)/C=C\N)cc23)cc1
InChIInChI=1S/C20H27N7O2S/c1-26(11-2-8-21)30(28,29)17-5-3-15(4-6-17)18-7-10-24-20-19(18)13-16(25-20)14-27(23)12-9-22/h3-7,9-10,12-13H,2,8,11,14,21-23H2,1H3,(H,24,25)/b12-9-
InChIKeyUIJPGTDGHJJYET-XFXZXTDPSA-N
MW429.55 g/mol
LogP1.30
Rot. Bonds9

About 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide

4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide (PubChem CID 143647157) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide
PubChem CID143647157
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Name4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide
SMILESCN(CCCN)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(CN(N)/C=C\N)cc23)cc1
InChIInChI=1S/C20H27N7O2S/c1-26(11-2-8-21)30(28,29)17-5-3-15(4-6-17)18-7-10-24-20-19(18)13-16(25-20)14-27(23)12-9-22/h3-7,9-10,12-13H,2,8,11,14,21-23H2,1H3,(H,24,25)/b12-9-
InChIKeyUIJPGTDGHJJYET-XFXZXTDPSA-N
XLogP1.30
TPSA147.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide 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

(Z)-2-[amino-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]amino]ethenamine
CID 143646969
N-(2-hydroxyethyl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634033
4-N-(3-aminopropyl)-1-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 115319076
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 115319055
N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428
2-benzyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 24985454
5-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 164563700
2-[4-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethylacetamide
CID 24985628
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
2-(pyridin-4-yloxymethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744372
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
CID 59744532

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide (CID 143647157) is 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide is CN(CCCN)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(CN(N)/C=C\N)cc23)cc1.
What is the InChIKey of 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide?
The InChIKey is UIJPGTDGHJJYET-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-26(11-2-8-21)30(28,29)17-5-3-15(4-6-17)18-7-10-24-20-19(18)13-16(25-20)14-27(23)12-9-22/h3-7,9-10,12-13H,2,8,11,14,21-23H2,1H3,(H,24,25)/b12-9-.
What are the key properties of 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide?
4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(3-aminopropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 143647157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).