1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine

C18H14N4O2 — CID 130312780

IUPAC1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine
SMILESCn1ncc2ncnc(Oc3ccc(Oc4ccccc4)cc3)c21
InChIInChI=1S/C18H14N4O2/c1-22-17-16(11-21-22)19-12-20-18(17)24-15-9-7-14(8-10-15)23-13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyGELXXRXFFBAPBH-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.95
Rot. Bonds4

About 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine

1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine (PubChem CID 130312780) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine
PubChem CID130312780
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine
SMILESCn1ncc2ncnc(Oc3ccc(Oc4ccccc4)cc3)c21
InChIInChI=1S/C18H14N4O2/c1-22-17-16(11-21-22)19-12-20-18(17)24-15-9-7-14(8-10-15)23-13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyGELXXRXFFBAPBH-UHFFFAOYSA-N
XLogP3.95
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine?
The IUPAC name of 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine (CID 130312780) is 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine is Cn1ncc2ncnc(Oc3ccc(Oc4ccccc4)cc3)c21.
What is the InChIKey of 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine?
The InChIKey is GELXXRXFFBAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-22-17-16(11-21-22)19-12-20-18(17)24-15-9-7-14(8-10-15)23-13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine?
1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine has a molecular weight of 318.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 130312780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).