5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide

C25H28BrN11O4S — CID 123650789

IUPAC5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide
SMILESCN(N)C(=O)n1cnc(C(=O)N2CCC(CCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)CC2)c1N
InChIInChI=1S/C25H28BrN11O4S/c1-34(29)25(39)37-11-32-19(21(37)28)23(38)35-5-2-13(3-6-35)4-7-36-22-18(20(27)30-10-31-22)33-24(36)42-17-9-16-15(8-14(17)26)40-12-41-16/h8-11,13H,2-7,12,28-29H2,1H3,(H2,27,30,31)
InChIKeyYFUVHOBGUDQXRV-UHFFFAOYSA-N
MW658.54 g/mol
LogP2.55
Rot. Bonds6

About 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide

5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide (PubChem CID 123650789) has the molecular formula C25H28BrN11O4S and a molecular weight of 658.54 g/mol. Its IUPAC name is 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide.

Molecular Properties

Compound Name5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide
PubChem CID123650789
Molecular FormulaC25H28BrN11O4S
Molecular Weight658.54 g/mol
Exact Mass657.12
IUPAC Name5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide
SMILESCN(N)C(=O)n1cnc(C(=O)N2CCC(CCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)CC2)c1N
InChIInChI=1S/C25H28BrN11O4S/c1-34(29)25(39)37-11-32-19(21(37)28)23(38)35-5-2-13(3-6-35)4-7-36-22-18(20(27)30-10-31-22)33-24(36)42-17-9-16-15(8-14(17)26)40-12-41-16/h8-11,13H,2-7,12,28-29H2,1H3,(H2,27,30,31)
InChIKeyYFUVHOBGUDQXRV-UHFFFAOYSA-N
XLogP2.55
TPSA198.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide?
The IUPAC name of 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide (CID 123650789) is 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide.
What is the SMILES notation for 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide?
The canonical SMILES for 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide is CN(N)C(=O)n1cnc(C(=O)N2CCC(CCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)CC2)c1N.
What is the InChIKey of 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide?
The InChIKey is YFUVHOBGUDQXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN11O4S/c1-34(29)25(39)37-11-32-19(21(37)28)23(38)35-5-2-13(3-6-35)4-7-36-22-18(20(27)30-10-31-22)33-24(36)42-17-9-16-15(8-14(17)26)40-12-41-16/h8-11,13H,2-7,12,28-29H2,1H3,(H2,27,30,31).
What are the key properties of 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide?
5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide has a molecular weight of 658.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]-N-methylimidazole-1-carbohydrazide is sourced from PubChem (CID 123650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).