N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine

C45H56N12O2+2 — CID 58320230

IUPACN-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine
SMILESCN(CCCc1cc2c(c(CCCN(C)c3ncnc4nc[nH]c34)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1CC(C)(C)[N+]3=C2)c1ncnc2nc[nH]c12
InChIInChI=1S/C45H56N12O2/c1-42(2,3)32-19-31-21-56-23-44(7,8)57-22-30-18-28(13-11-15-54(9)40-34-38(48-24-46-34)50-26-52-40)17-29(14-12-16-55(10)41-35-39(49-25-47-35)51-27-53-41)36(30)58-45(56,57)59-37(31)33(20-32)43(4,5)6/h17-22,24-27H,11-16,23H2,1-10H3,(H,46,48,50,52)(H,47,49,51,53)/q+2
InChIKeyNQSJTUWPJVMMMD-UHFFFAOYSA-N
MW797.02 g/mol
LogP6.50
Rot. Bonds10

About N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine

N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine (PubChem CID 58320230) has the molecular formula C45H56N12O2+2 and a molecular weight of 797.02 g/mol. Its IUPAC name is N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine
PubChem CID58320230
Molecular FormulaC45H56N12O2+2
Molecular Weight797.02 g/mol
Exact Mass796.46
IUPAC NameN-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine
SMILESCN(CCCc1cc2c(c(CCCN(C)c3ncnc4nc[nH]c34)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1CC(C)(C)[N+]3=C2)c1ncnc2nc[nH]c12
InChIInChI=1S/C45H56N12O2/c1-42(2,3)32-19-31-21-56-23-44(7,8)57-22-30-18-28(13-11-15-54(9)40-34-38(48-24-46-34)50-26-52-40)17-29(14-12-16-55(10)41-35-39(49-25-47-35)51-27-53-41)36(30)58-45(56,57)59-37(31)33(20-32)43(4,5)6/h17-22,24-27H,11-16,23H2,1-10H3,(H,46,48,50,52)(H,47,49,51,53)/q+2
InChIKeyNQSJTUWPJVMMMD-UHFFFAOYSA-N
XLogP6.50
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine 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 N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine?
The IUPAC name of N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine (CID 58320230) is N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine?
The canonical SMILES for N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine is CN(CCCc1cc2c(c(CCCN(C)c3ncnc4nc[nH]c34)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1CC(C)(C)[N+]3=C2)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine?
The InChIKey is NQSJTUWPJVMMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N12O2/c1-42(2,3)32-19-31-21-56-23-44(7,8)57-22-30-18-28(13-11-15-54(9)40-34-38(48-24-46-34)50-26-52-40)17-29(14-12-16-55(10)41-35-39(49-25-47-35)51-27-53-41)36(30)58-45(56,57)59-37(31)33(20-32)43(4,5)6/h17-22,24-27H,11-16,23H2,1-10H3,(H,46,48,50,52)(H,47,49,51,53)/q+2.
What are the key properties of N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine?
N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine has a molecular weight of 797.02 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 58320230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).