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

C22H24F2N4O4 — CID 46939911

IUPAC(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccccc3F)c2F)CC1
InChIInChI=1S/C22H24F2N4O4/c1-22(6-7-22)32-21(29)28-8-13-10-30-11-14(9-28)18(13)31-20-17(24)19(25-12-26-20)27-16-5-3-2-4-15(16)23/h2-5,12-14,18H,6-11H2,1H3,(H,25,26,27)
InChIKeyDNNPVQHPNDYMNP-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.51
Rot. Bonds5

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

(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 46939911) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID46939911
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccccc3F)c2F)CC1
InChIInChI=1S/C22H24F2N4O4/c1-22(6-7-22)32-21(29)28-8-13-10-30-11-14(9-28)18(13)31-20-17(24)19(25-12-26-20)27-16-5-3-2-4-15(16)23/h2-5,12-14,18H,6-11H2,1H3,(H,25,26,27)
InChIKeyDNNPVQHPNDYMNP-UHFFFAOYSA-N
XLogP3.51
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 46939911) is (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-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-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccccc3F)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is DNNPVQHPNDYMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-22(6-7-22)32-21(29)28-8-13-10-30-11-14(9-28)18(13)31-20-17(24)19(25-12-26-20)27-16-5-3-2-4-15(16)23/h2-5,12-14,18H,6-11H2,1H3,(H,25,26,27).
What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 46939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).