9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid

C19H18FN5O4 — CID 91510649

IUPAC9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESN#Cc1ccccc1Nc1ncnc(OC2C3COCC2CN(C(=O)O)C3)c1F
InChIInChI=1S/C19H18FN5O4/c20-15-17(24-14-4-2-1-3-11(14)5-21)22-10-23-18(15)29-16-12-6-25(19(26)27)7-13(16)9-28-8-12/h1-4,10,12-13,16H,6-9H2,(H,26,27)(H,22,23,24)
InChIKeyTXKJKOPYLWEUBT-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.23
Rot. Bonds4

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

9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 91510649) has the molecular formula C19H18FN5O4 and a molecular weight of 399.38 g/mol. Its IUPAC name is 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID91510649
Molecular FormulaC19H18FN5O4
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESN#Cc1ccccc1Nc1ncnc(OC2C3COCC2CN(C(=O)O)C3)c1F
InChIInChI=1S/C19H18FN5O4/c20-15-17(24-14-4-2-1-3-11(14)5-21)22-10-23-18(15)29-16-12-6-25(19(26)27)7-13(16)9-28-8-12/h1-4,10,12-13,16H,6-9H2,(H,26,27)(H,22,23,24)
InChIKeyTXKJKOPYLWEUBT-UHFFFAOYSA-N
XLogP2.23
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 91510649) is 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid is N#Cc1ccccc1Nc1ncnc(OC2C3COCC2CN(C(=O)O)C3)c1F.
What is the InChIKey of 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is TXKJKOPYLWEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4/c20-15-17(24-14-4-2-1-3-11(14)5-21)22-10-23-18(15)29-16-12-6-25(19(26)27)7-13(16)9-28-8-12/h1-4,10,12-13,16H,6-9H2,(H,26,27)(H,22,23,24).
What are the key properties of 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid?
9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 399.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 91510649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).