(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C22H21ClFN5O4 — CID 77398060

IUPAC(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1(OC(=O)N2CC3COC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIInChI=1S/C22H21ClFN5O4/c1-22(4-5-22)33-21(30)29-8-13-10-31-16(9-29)18(13)32-20-17(24)19(26-11-27-20)28-15-3-2-12(7-25)6-14(15)23/h2-3,6,11,13,16,18H,4-5,8-10H2,1H3,(H,26,27,28)
InChIKeyVGRGGDQOOKVAMR-UHFFFAOYSA-N
MW473.89 g/mol
LogP3.65
Rot. Bonds5

About (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 77398060) has the molecular formula C22H21ClFN5O4 and a molecular weight of 473.89 g/mol. Its IUPAC name is (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID77398060
Molecular FormulaC22H21ClFN5O4
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC Name(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1(OC(=O)N2CC3COC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1
InChIInChI=1S/C22H21ClFN5O4/c1-22(4-5-22)33-21(30)29-8-13-10-31-16(9-29)18(13)32-20-17(24)19(26-11-27-20)28-15-3-2-12(7-25)6-14(15)23/h2-3,6,11,13,16,18H,4-5,8-10H2,1H3,(H,26,27,28)
InChIKeyVGRGGDQOOKVAMR-UHFFFAOYSA-N
XLogP3.65
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 77398060) is (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CC1(OC(=O)N2CC3COC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VGRGGDQOOKVAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O4/c1-22(4-5-22)33-21(30)29-8-13-10-31-16(9-29)18(13)32-20-17(24)19(26-11-27-20)28-15-3-2-12(7-25)6-14(15)23/h2-3,6,11,13,16,18H,4-5,8-10H2,1H3,(H,26,27,28).
What are the key properties of (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 473.89 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 77398060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).