(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C22H23F3N4O4 — CID 46939910

IUPAC(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3F)c2F)CC1
InChIInChI=1S/C22H23F3N4O4/c1-22(4-5-22)33-21(30)29-7-12-9-31-10-13(8-29)18(12)32-20-17(25)19(26-11-27-20)28-16-3-2-14(23)6-15(16)24/h2-3,6,11-13,18H,4-5,7-10H2,1H3,(H,26,27,28)
InChIKeyTUQLJNFZIBTSAE-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.65
Rot. Bonds5

About (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 46939910) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID46939910
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3F)c2F)CC1
InChIInChI=1S/C22H23F3N4O4/c1-22(4-5-22)33-21(30)29-7-12-9-31-10-13(8-29)18(12)32-20-17(25)19(26-11-27-20)28-16-3-2-14(23)6-15(16)24/h2-3,6,11-13,18H,4-5,7-10H2,1H3,(H,26,27,28)
InChIKeyTUQLJNFZIBTSAE-UHFFFAOYSA-N
XLogP3.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 46939910) is (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3F)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is TUQLJNFZIBTSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-22(4-5-22)33-21(30)29-7-12-9-31-10-13(8-29)18(12)32-20-17(25)19(26-11-27-20)28-16-3-2-14(23)6-15(16)24/h2-3,6,11-13,18H,4-5,7-10H2,1H3,(H,26,27,28).
What are the key properties of (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 46939910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).