3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C16H13N5OS — CID 130342584

IUPAC3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(COc4ccccc4)s3)c12
InChIInChI=1S/C16H13N5OS/c17-15-13-14(20-21-16(13)19-9-18-15)12-7-6-11(23-12)8-22-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,18,19,20,21)
InChIKeyMCVISFVURPPYQH-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.24
Rot. Bonds4

About 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130342584) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130342584
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3ccc(COc4ccccc4)s3)c12
InChIInChI=1S/C16H13N5OS/c17-15-13-14(20-21-16(13)19-9-18-15)12-7-6-11(23-12)8-22-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,18,19,20,21)
InChIKeyMCVISFVURPPYQH-UHFFFAOYSA-N
XLogP3.24
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 130342584) is 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3ccc(COc4ccccc4)s3)c12.
What is the InChIKey of 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MCVISFVURPPYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-15-13-14(20-21-16(13)19-9-18-15)12-7-6-11(23-12)8-22-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,17,18,19,20,21).
What are the key properties of 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 323.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130342584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).