3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C22H24FN5O — CID 58414928

IUPAC3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Cc2ccc(-n3cccn3)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C22H24FN5O/c1-14-21(9-15-3-6-18(12-20(15)23)28-8-2-7-26-28)24-13-25-22(14)29-19-10-16-4-5-17(11-19)27-16/h2-3,6-8,12-13,16-17,19,27H,4-5,9-11H2,1H3
InChIKeyHWQRPOYGLCMXGE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.36
Rot. Bonds5

About 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 58414928) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID58414928
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Cc2ccc(-n3cccn3)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C22H24FN5O/c1-14-21(9-15-3-6-18(12-20(15)23)28-8-2-7-26-28)24-13-25-22(14)29-19-10-16-4-5-17(11-19)27-16/h2-3,6-8,12-13,16-17,19,27H,4-5,9-11H2,1H3
InChIKeyHWQRPOYGLCMXGE-UHFFFAOYSA-N
XLogP3.36
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-cyclopropyl-2-{4-[(2-fluorophenyl)methyl]-5-methyl-3-(propan-2-yloxy)-1H-pyrazol-1-yl}pyrimidine
CID 118430504
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
CID 162660023
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-7-ethoxy-2-(4-fluorophenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10163981
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 10279213
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-7-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-5-amine
CID 10280046
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-propan-2-yloxypyrazolo[1,5-a]pyridin-7-amine
CID 24882506
((R)-sec-Butyl)-{4-[7-(4-fluoro-phenyl)-2,3-dihydro-pyrazolo[5,1-b]oxazol-6-yl]-pyrimidin-2-yl}-amine
CID 44394827
{4-[7-(4-Fluoro-phenyl)-2,3-dihydro-pyrazolo[5,1-b]oxazol-6-yl]-pyrimidin-2-yl}-((R)-2-methoxy-1-methyl-ethyl)-amine
CID 44394843
N-cyclopropyl-4-(6-isopropoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
CID 10286399

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 58414928) is 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(Cc2ccc(-n3cccn3)cc2F)ncnc1OC1CC2CCC(C1)N2.
What is the InChIKey of 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is HWQRPOYGLCMXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14-21(9-15-3-6-18(12-20(15)23)28-8-2-7-26-28)24-13-25-22(14)29-19-10-16-4-5-17(11-19)27-16/h2-3,6-8,12-13,16-17,19,27H,4-5,9-11H2,1H3.
What are the key properties of 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 393.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).