3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C22H26ClN5O — CID 70686755

IUPAC3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-4-5-10-28-18-9-8-15-11-17(7-6-16(15)12-18)20-19-21(23)24-13-25-22(19)27(26-20)14(2)3;/h6-9,11-14H,4-5,10H2,1-3H3,(H2,23,24,25);1H
InChIKeyMQBKXZYDDYHVLP-UHFFFAOYSA-N
MW411.94 g/mol
LogP5.41
Rot. Bonds6

About 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70686755) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70686755
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C22H25N5O.ClH/c1-4-5-10-28-18-9-8-15-11-17(7-6-16(15)12-18)20-19-21(23)24-13-25-22(19)27(26-20)14(2)3;/h6-9,11-14H,4-5,10H2,1-3H3,(H2,23,24,25);1H
InChIKeyMQBKXZYDDYHVLP-UHFFFAOYSA-N
XLogP5.41
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70686755) is 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl.
What is the InChIKey of 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is MQBKXZYDDYHVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.ClH/c1-4-5-10-28-18-9-8-15-11-17(7-6-16(15)12-18)20-19-21(23)24-13-25-22(19)27(26-20)14(2)3;/h6-9,11-14H,4-5,10H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 411.94 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxynaphthalen-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70686755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).