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

C24H21F2N5O — CID 11568224

IUPAC3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C24H21F2N5O/c1-24(2,27)11-10-14-4-8-20(32-3)17(12-14)22-16-6-9-21(29-23(16)31-30-22)28-19-7-5-15(25)13-18(19)26/h4-9,12-13H,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyXNDSNFANNLNJCB-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.74
Rot. Bonds4

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

3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 11568224) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

Compound Name3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
PubChem CID11568224
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C24H21F2N5O/c1-24(2,27)11-10-14-4-8-20(32-3)17(12-14)22-16-6-9-21(29-23(16)31-30-22)28-19-7-5-15(25)13-18(19)26/h4-9,12-13H,27H2,1-3H3,(H2,28,29,30,31)
InChIKeyXNDSNFANNLNJCB-UHFFFAOYSA-N
XLogP4.74
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-b]pyridin-6-amine?
The IUPAC name of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine (CID 11568224) is 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-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-b]pyridin-6-amine?
The canonical SMILES for 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine is COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12.
What is the InChIKey of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine?
The InChIKey is XNDSNFANNLNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-24(2,27)11-10-14-4-8-20(32-3)17(12-14)22-16-6-9-21(29-23(16)31-30-22)28-19-7-5-15(25)13-18(19)26/h4-9,12-13H,27H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine?
3-[5-(3-amino-3-methylbut-1-ynyl)-2-methoxyphenyl]-N-(2,4-difluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 433.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-b]pyridin-6-amine is sourced from PubChem (CID 11568224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).