2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol

C28H33N7O — CID 155405201

IUPAC2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CC3(Cc4ncc(C5CCNCC5)cn4)CC(C1)C23
InChIInChI=1S/C28H33N7O/c29-27-23(9-22(33-34-27)21-3-1-2-4-24(21)36)35-15-18-10-28(11-19(16-35)26(18)28)12-25-31-13-20(14-32-25)17-5-7-30-8-6-17/h1-4,9,13-14,17-19,26,30,36H,5-8,10-12,15-16H2,(H2,29,34)
InChIKeyXTVZJEMXZJAFLJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.39
Rot. Bonds5

About 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol (PubChem CID 155405201) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol
PubChem CID155405201
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CC3(Cc4ncc(C5CCNCC5)cn4)CC(C1)C23
InChIInChI=1S/C28H33N7O/c29-27-23(9-22(33-34-27)21-3-1-2-4-24(21)36)35-15-18-10-28(11-19(16-35)26(18)28)12-25-31-13-20(14-32-25)17-5-7-30-8-6-17/h1-4,9,13-14,17-19,26,30,36H,5-8,10-12,15-16H2,(H2,29,34)
InChIKeyXTVZJEMXZJAFLJ-UHFFFAOYSA-N
XLogP3.39
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol (CID 155405201) is 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CC3(Cc4ncc(C5CCNCC5)cn4)CC(C1)C23.
What is the InChIKey of 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol?
The InChIKey is XTVZJEMXZJAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c29-27-23(9-22(33-34-27)21-3-1-2-4-24(21)36)35-15-18-10-28(11-19(16-35)26(18)28)12-25-31-13-20(14-32-25)17-5-7-30-8-6-17/h1-4,9,13-14,17-19,26,30,36H,5-8,10-12,15-16H2,(H2,29,34).
What are the key properties of 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol has a molecular weight of 483.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[3-[(5-piperidin-4-ylpyrimidin-2-yl)methyl]-7-azatricyclo[3.3.1.03,9]nonan-7-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 155405201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).