tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate

C25H21ClF2N4O3 — CID 154644294

IUPACtert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C25H21ClF2N4O3/c1-25(2,3)35-24(33)32-10-14(11-32)34-23-16-9-29-21(20(28)22(16)30-12-31-23)15-6-4-5-13-7-8-17(27)19(26)18(13)15/h4-9,12,14H,10-11H2,1-3H3
InChIKeyUASOWTSAACKGLX-UHFFFAOYSA-N
MW498.92 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 154644294) has the molecular formula C25H21ClF2N4O3 and a molecular weight of 498.92 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate
PubChem CID154644294
Molecular FormulaC25H21ClF2N4O3
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Nametert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1
InChIInChI=1S/C25H21ClF2N4O3/c1-25(2,3)35-24(33)32-10-14(11-32)34-23-16-9-29-21(20(28)22(16)30-12-31-23)15-6-4-5-13-7-8-17(27)19(26)18(13)15/h4-9,12,14H,10-11H2,1-3H3
InChIKeyUASOWTSAACKGLX-UHFFFAOYSA-N
XLogP5.77
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 154644294) is tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C1.
What is the InChIKey of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
The InChIKey is UASOWTSAACKGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O3/c1-25(2,3)35-24(33)32-10-14(11-32)34-23-16-9-29-21(20(28)22(16)30-12-31-23)15-6-4-5-13-7-8-17(27)19(26)18(13)15/h4-9,12,14H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 498.92 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 154644294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).