7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane

C21H25ClFN5O3 — CID 71000943

IUPAC7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESFc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2
InChIInChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2
InChIKeyVYMYZQRIZOGREG-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.30
Rot. Bonds5

About 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane

7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 71000943) has the molecular formula C21H25ClFN5O3 and a molecular weight of 449.91 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID71000943
Molecular FormulaC21H25ClFN5O3
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESFc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2
InChIInChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2
InChIKeyVYMYZQRIZOGREG-UHFFFAOYSA-N
XLogP3.30
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 53237761
7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane
CID 56591227
7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 56591477
(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 89177935
4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine
CID 159739947
5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
CID 88567479
5-chloro-2-cyclobutyloxypyrimidine
CID 126953902
4-(chloromethyl)-2-cyclohexyloxy-3-fluoropyridine
CID 105383733
(3aR,6aS)-5-[5-[(2,6-dichlorocyclohexa-1,5-dien-1-yl)methoxy]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 174291917
(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237759
4-cyclohexyloxy-5-(trifluoromethyl)pyrimidine
CID 174643760
(2R,6S)-4-(5-chloropyrimidin-2-yl)-2,6-dimethylmorpholine
CID 124761431

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane (CID 71000943) is 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane is Fc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is VYMYZQRIZOGREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2.
What are the key properties of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 449.91 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 71000943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).