(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C21H29FN4O5 — CID 71000942

IUPAC(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1
InChIInChI=1S/C21H29FN4O5/c1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15/h12-15,17,23H,2-11H2,1H3
InChIKeyNMPBLYKAYASSEG-UHFFFAOYSA-N
MW436.48 g/mol
LogP1.76
Rot. Bonds5

About (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 71000942) has the molecular formula C21H29FN4O5 and a molecular weight of 436.48 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID71000942
Molecular FormulaC21H29FN4O5
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1
InChIInChI=1S/C21H29FN4O5/c1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15/h12-15,17,23H,2-11H2,1H3
InChIKeyNMPBLYKAYASSEG-UHFFFAOYSA-N
XLogP1.76
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-Methylcyclopropyl) 9-[6-(1-cyclopentylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237758
(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
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237760
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237762
(1-Methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237986
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237987
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237988
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237989
(1-Methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237990
(1-Methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53238223
(1-Methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53238224
(1-Methylcyclopropyl) 9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 71000940

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 71000942) is (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCNCC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is NMPBLYKAYASSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5/c1-21(4-5-21)31-20(27)26-8-13-10-28-11-14(9-26)17(13)30-19-16(22)18(24-12-25-19)29-15-2-6-23-7-3-15/h12-15,17,23H,2-11H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 71000942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).