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

C23H23ClFN5O4 — CID 91274637

IUPAC(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2Cl)CC1
InChIInChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(24)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)25/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29)
InChIKeyQVPNNXDVTXAEEQ-UHFFFAOYSA-N
MW487.92 g/mol
LogP3.90
Rot. Bonds5

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

(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 91274637) has the molecular formula C23H23ClFN5O4 and a molecular weight of 487.92 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID91274637
Molecular FormulaC23H23ClFN5O4
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2Cl)CC1
InChIInChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(24)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)25/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29)
InChIKeyQVPNNXDVTXAEEQ-UHFFFAOYSA-N
XLogP3.90
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)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-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 91274637) is (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-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-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2Cl)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QVPNNXDVTXAEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4/c1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(24)20(27-12-28-21)29-17-3-2-13(7-26)6-16(17)25/h2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29).
What are the key properties of (1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 487.92 g/mol, XLogP of 3.90, 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-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 91274637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).