3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C23H25N5 — CID 122661612

IUPAC3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCCCc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H25N5/c1-4-5-6-7-16-8-9-18-13-19(11-10-17(18)12-16)21-20-22(24)25-14-26-23(20)28(27-21)15(2)3/h4,8-15H,1,5-7H2,2-3H3,(H2,24,25,26)
InChIKeyXSIDZWUIQZXWKV-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.32
Rot. Bonds6

About 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122661612) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122661612
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCCCc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C23H25N5/c1-4-5-6-7-16-8-9-18-13-19(11-10-17(18)12-16)21-20-22(24)25-14-26-23(20)28(27-21)15(2)3/h4,8-15H,1,5-7H2,2-3H3,(H2,24,25,26)
InChIKeyXSIDZWUIQZXWKV-UHFFFAOYSA-N
XLogP5.32
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 122661612) is 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is C=CCCCc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XSIDZWUIQZXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-4-5-6-7-16-8-9-18-13-19(11-10-17(18)12-16)21-20-22(24)25-14-26-23(20)28(27-21)15(2)3/h4,8-15H,1,5-7H2,2-3H3,(H2,24,25,26).
What are the key properties of 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 371.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-pent-4-enylnaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122661612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).