(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H29FN6O4 — CID 91289655

IUPAC(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2NC)CC1
InChIInChI=1S/C25H29FN6O4/c1-3-25(6-7-25)36-24(33)32-10-16-12-34-13-17(11-32)21(16)35-23-20(28-2)22(29-14-30-23)31-19-5-4-15(9-27)8-18(19)26/h4-5,8,14,16-17,21,28H,3,6-7,10-13H2,1-2H3,(H,29,30,31)
InChIKeyHKUFKTQDAZADFB-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.68
Rot. Bonds7

About (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 91289655) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID91289655
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2NC)CC1
InChIInChI=1S/C25H29FN6O4/c1-3-25(6-7-25)36-24(33)32-10-16-12-34-13-17(11-32)21(16)35-23-20(28-2)22(29-14-30-23)31-19-5-4-15(9-27)8-18(19)26/h4-5,8,14,16-17,21,28H,3,6-7,10-13H2,1-2H3,(H,29,30,31)
InChIKeyHKUFKTQDAZADFB-UHFFFAOYSA-N
XLogP3.68
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 91289655) is (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2NC)CC1.
What is the InChIKey of (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is HKUFKTQDAZADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-3-25(6-7-25)36-24(33)32-10-16-12-34-13-17(11-32)21(16)35-23-20(28-2)22(29-14-30-23)31-19-5-4-15(9-27)8-18(19)26/h4-5,8,14,16-17,21,28H,3,6-7,10-13H2,1-2H3,(H,29,30,31).
What are the key properties of (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-(methylamino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 91289655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).