3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C23H20F2N6O — CID 11517688

IUPAC3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O/c1-23(2,26)9-8-13-4-7-19(32-3)15(10-13)20-16-12-27-22(29-21(16)31-30-20)28-18-6-5-14(24)11-17(18)25/h4-7,10-12H,26H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyOAVQAUQHQJNYKR-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.14
Rot. Bonds4

About 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 11517688) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID11517688
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H20F2N6O/c1-23(2,26)9-8-13-4-7-19(32-3)15(10-13)20-16-12-27-22(29-21(16)31-30-20)28-18-6-5-14(24)11-17(18)25/h4-7,10-12H,26H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyOAVQAUQHQJNYKR-UHFFFAOYSA-N
XLogP4.14
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 11517688) is 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.
What is the InChIKey of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OAVQAUQHQJNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-23(2,26)9-8-13-4-7-19(32-3)15(10-13)20-16-12-27-22(29-21(16)31-30-20)28-18-6-5-14(24)11-17(18)25/h4-7,10-12H,26H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 434.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 11517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).