3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C21H21N5O — CID 54580500

IUPAC3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H21N5O/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)16-9-6-10-17(11-16)27-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,23,24)
InChIKeyQPYWOYUABRRJOD-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.24
Rot. Bonds5

About 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 54580500) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID54580500
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C21H21N5O/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)16-9-6-10-17(11-16)27-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,23,24)
InChIKeyQPYWOYUABRRJOD-UHFFFAOYSA-N
XLogP4.24
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 54580500) is 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QPYWOYUABRRJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14(2)26-21-18(20(22)23-13-24-21)19(25-26)16-9-6-10-17(11-16)27-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 54580500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).