4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid

C23H26N4O5 — CID 66598643

IUPAC4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIInChI=1S/C23H26N4O5/c28-22(29)16-7-5-15(6-8-16)18-19-20(32-27-18)21(24-13-14-9-11-30-12-10-14)26-23(25-19)31-17-3-1-2-4-17/h5-8,14,17H,1-4,9-13H2,(H,28,29)(H,24,25,26)
InChIKeyYEXWKTYLRNOWKV-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.14
Rot. Bonds7

About 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid

4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid (PubChem CID 66598643) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid
PubChem CID66598643
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIInChI=1S/C23H26N4O5/c28-22(29)16-7-5-15(6-8-16)18-19-20(32-27-18)21(24-13-14-9-11-30-12-10-14)26-23(25-19)31-17-3-1-2-4-17/h5-8,14,17H,1-4,9-13H2,(H,28,29)(H,24,25,26)
InChIKeyYEXWKTYLRNOWKV-UHFFFAOYSA-N
XLogP4.14
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid (CID 66598643) is 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid is O=C(O)c1ccc(-c2noc3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1.
What is the InChIKey of 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is YEXWKTYLRNOWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c28-22(29)16-7-5-15(6-8-16)18-19-20(32-27-18)21(24-13-14-9-11-30-12-10-14)26-23(25-19)31-17-3-1-2-4-17/h5-8,14,17H,1-4,9-13H2,(H,28,29)(H,24,25,26).
What are the key properties of 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid?
4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 438.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 66598643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).