7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane

C26H26N4O2 — CID 165390834

IUPAC7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
SMILESc1ccc(COc2ccc(-c3cc4c(N5CCC6(CC5)COC6)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-2-4-19(5-3-1)15-32-21-8-6-20(7-9-21)23-14-22-24(29-23)27-18-28-25(22)30-12-10-26(11-13-30)16-31-17-26/h1-9,14,18H,10-13,15-17H2,(H,27,28,29)
InChIKeyPDFQYFZAUNAKDE-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.82
Rot. Bonds5

About 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane

7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane (PubChem CID 165390834) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
PubChem CID165390834
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
SMILESc1ccc(COc2ccc(-c3cc4c(N5CCC6(CC5)COC6)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-2-4-19(5-3-1)15-32-21-8-6-20(7-9-21)23-14-22-24(29-23)27-18-28-25(22)30-12-10-26(11-13-30)16-31-17-26/h1-9,14,18H,10-13,15-17H2,(H,27,28,29)
InChIKeyPDFQYFZAUNAKDE-UHFFFAOYSA-N
XLogP4.82
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane?
The IUPAC name of 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane (CID 165390834) is 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane is c1ccc(COc2ccc(-c3cc4c(N5CCC6(CC5)COC6)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane?
The InChIKey is PDFQYFZAUNAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-2-4-19(5-3-1)15-32-21-8-6-20(7-9-21)23-14-22-24(29-23)27-18-28-25(22)30-12-10-26(11-13-30)16-31-17-26/h1-9,14,18H,10-13,15-17H2,(H,27,28,29).
What are the key properties of 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane?
7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane has a molecular weight of 426.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 165390834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).