1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H23N5O3 — CID 137260867

IUPAC1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(OCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H23N5O3/c1-18(2,3)23-15-14(11-20-23)16(24)22-17(21-15)19-9-10-26-13-7-5-12(25-4)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,21,22,24)
InChIKeyOBYIVYNWGFDJEU-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.37
Rot. Bonds6

About 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260867) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260867
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(OCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H23N5O3/c1-18(2,3)23-15-14(11-20-23)16(24)22-17(21-15)19-9-10-26-13-7-5-12(25-4)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,21,22,24)
InChIKeyOBYIVYNWGFDJEU-UHFFFAOYSA-N
XLogP2.37
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260867) is 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(OCCNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OBYIVYNWGFDJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-18(2,3)23-15-14(11-20-23)16(24)22-17(21-15)19-9-10-26-13-7-5-12(25-4)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,21,22,24).
What are the key properties of 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 357.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).