2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C26H34N8O2 — CID 155405114

IUPAC2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNCCCOCCCc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1
InChIInChI=1S/C26H34N8O2/c27-10-4-12-36-11-3-5-18-14-29-26(30-15-18)34-19-8-9-20(34)17-33(16-19)23-13-22(31-32-25(23)28)21-6-1-2-7-24(21)35/h1-2,6-7,13-15,19-20,35H,3-5,8-12,16-17,27H2,(H2,28,32)
InChIKeyILBNVLZOHNRIHW-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.38
Rot. Bonds10

About 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 155405114) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID155405114
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNCCCOCCCc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1
InChIInChI=1S/C26H34N8O2/c27-10-4-12-36-11-3-5-18-14-29-26(30-15-18)34-19-8-9-20(34)17-33(16-19)23-13-22(31-32-25(23)28)21-6-1-2-7-24(21)35/h1-2,6-7,13-15,19-20,35H,3-5,8-12,16-17,27H2,(H2,28,32)
InChIKeyILBNVLZOHNRIHW-UHFFFAOYSA-N
XLogP2.38
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 155405114) is 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is NCCCOCCCc1cnc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)nc1.
What is the InChIKey of 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is ILBNVLZOHNRIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c27-10-4-12-36-11-3-5-18-14-29-26(30-15-18)34-19-8-9-20(34)17-33(16-19)23-13-22(31-32-25(23)28)21-6-1-2-7-24(21)35/h1-2,6-7,13-15,19-20,35H,3-5,8-12,16-17,27H2,(H2,28,32).
What are the key properties of 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 490.61 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-[5-[3-(3-aminopropoxy)propyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 155405114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).