2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C41H46N12O2 — CID 137197139

IUPAC2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC2CCC(C1)N2.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(NC2CC3CCC(C2)N3)nn1
InChIInChI=1S/C21H24N6O.C20H22N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14-11-22-23-12-14;27-19-7-12(13-10-21-22-11-13)1-4-17(19)18-5-6-20(26-25-18)24-16-8-14-2-3-15(9-16)23-14/h2,5-8,11-12,15-17,24,28H,3-4,9-10H2,1H3,(H,22,23);1,4-7,10-11,14-16,23,27H,2-3,8-9H2,(H,21,22)(H,24,26)
InChIKeyPTPHKYQQHBLYOU-UHFFFAOYSA-N
MW738.90 g/mol
LogP5.89
Rot. Bonds8

About 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 137197139) has the molecular formula C41H46N12O2 and a molecular weight of 738.90 g/mol. Its IUPAC name is 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID137197139
Molecular FormulaC41H46N12O2
Molecular Weight738.90 g/mol
Exact Mass738.39
IUPAC Name2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC2CCC(C1)N2.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(NC2CC3CCC(C2)N3)nn1
InChIInChI=1S/C21H24N6O.C20H22N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14-11-22-23-12-14;27-19-7-12(13-10-21-22-11-13)1-4-17(19)18-5-6-20(26-25-18)24-16-8-14-2-3-15(9-16)23-14/h2,5-8,11-12,15-17,24,28H,3-4,9-10H2,1H3,(H,22,23);1,4-7,10-11,14-16,23,27H,2-3,8-9H2,(H,21,22)(H,24,26)
InChIKeyPTPHKYQQHBLYOU-UHFFFAOYSA-N
XLogP5.89
TPSA188.71 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 137197139) is 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC2CCC(C1)N2.Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(NC2CC3CCC(C2)N3)nn1.
What is the InChIKey of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is PTPHKYQQHBLYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.C20H22N6O/c1-27(17-9-15-3-4-16(10-17)24-15)21-7-6-19(25-26-21)18-5-2-13(8-20(18)28)14-11-22-23-12-14;27-19-7-12(13-10-21-22-11-13)1-4-17(19)18-5-6-20(26-25-18)24-16-8-14-2-3-15(9-16)23-14/h2,5-8,11-12,15-17,24,28H,3-4,9-10H2,1H3,(H,22,23);1,4-7,10-11,14-16,23,27H,2-3,8-9H2,(H,21,22)(H,24,26).
What are the key properties of 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 738.90 g/mol, XLogP of 5.89, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(8-azabicyclo[3.2.1]octan-3-ylamino)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;2-[6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 137197139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).