2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C21H21FN6O — CID 137029374

IUPAC2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C21H21FN6O/c22-13-5-8-20(24-10-13)28-14-6-7-15(28)12-27(11-14)18-9-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-5,8-10,14-15,29H,6-7,11-12H2,(H2,23,26)
InChIKeyCGTRNPUUCLULDO-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.82
Rot. Bonds3

About 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 137029374) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID137029374
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(F)cn1
InChIInChI=1S/C21H21FN6O/c22-13-5-8-20(24-10-13)28-14-6-7-15(28)12-27(11-14)18-9-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-5,8-10,14-15,29H,6-7,11-12H2,(H2,23,26)
InChIKeyCGTRNPUUCLULDO-UHFFFAOYSA-N
XLogP2.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
US10336761, Example 275
CID 126484383
6-(2-Fluoro-6-methoxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridine
CID 162666705
US10308614, Example 76
CID 137029391
2-{6-Amino-5-[8-(2-fluoropyridin-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl}phenol
CID 137029540
US10308614, Example 51
CID 137277875
4-[3-Pyridin-4-yl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)imidazo[1,2-b]pyridazin-2-yl]phenol
CID 155536412
5-Fluoro-2-[[[3-(1-methylpyrazol-3-yl)-2-pyridinyl]amino]methyl]phenol
CID 171807249
5-Fluoro-2-[[[3-(2-methylpyrazol-3-yl)-2-pyridinyl]amino]methyl]phenol
CID 171807263
5-Fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol
CID 171807273
2-(6-Amino-5-(4-(pyridin-
CID 137029368

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 137029374) is 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-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-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(F)cn1.
What is the InChIKey of 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is CGTRNPUUCLULDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-13-5-8-20(24-10-13)28-14-6-7-15(28)12-27(11-14)18-9-17(25-26-21(18)23)16-3-1-2-4-19(16)29/h1-5,8-10,14-15,29H,6-7,11-12H2,(H2,23,26).
What are the key properties of 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 392.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).