1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H25ClFN5O4 — CID 46939913

IUPAC1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F)C1CC1
InChIInChI=1S/C24H25ClFN5O4/c1-13(15-3-4-15)34-24(32)31-8-16-10-33-11-17(9-31)21(16)35-23-20(26)22(28-12-29-23)30-19-5-2-14(7-27)6-18(19)25/h2,5-6,12-13,15-17,21H,3-4,8-11H2,1H3,(H,28,29,30)
InChIKeyZHDMJNKGFOOQEU-UHFFFAOYSA-N
MW501.95 g/mol
LogP4.15
Rot. Bonds6

About 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 46939913) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID46939913
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Name1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F)C1CC1
InChIInChI=1S/C24H25ClFN5O4/c1-13(15-3-4-15)34-24(32)31-8-16-10-33-11-17(9-31)21(16)35-23-20(26)22(28-12-29-23)30-19-5-2-14(7-27)6-18(19)25/h2,5-6,12-13,15-17,21H,3-4,8-11H2,1H3,(H,28,29,30)
InChIKeyZHDMJNKGFOOQEU-UHFFFAOYSA-N
XLogP4.15
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-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-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 46939913) is 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F)C1CC1.
What is the InChIKey of 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ZHDMJNKGFOOQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-13(15-3-4-15)34-24(32)31-8-16-10-33-11-17(9-31)21(16)35-23-20(26)22(28-12-29-23)30-19-5-2-14(7-27)6-18(19)25/h2,5-6,12-13,15-17,21H,3-4,8-11H2,1H3,(H,28,29,30).
What are the key properties of 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 501.95 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 46939913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).