1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one

C26H23N7O2 — CID 85473257

IUPAC1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C26H23N7O2/c1-2-6-21(34)32-14-26(15-32)11-18(12-26)33-25-22(24(27)29-16-30-25)23(31-33)17-9-10-20(28-13-17)35-19-7-4-3-5-8-19/h3-5,7-10,13,16,18H,11-12,14-15H2,1H3,(H2,27,29,30)
InChIKeyCCQOMYQXNWBYQO-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.45
Rot. Bonds4

About 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one

1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one (PubChem CID 85473257) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
PubChem CID85473257
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C26H23N7O2/c1-2-6-21(34)32-14-26(15-32)11-18(12-26)33-25-22(24(27)29-16-30-25)23(31-33)17-9-10-20(28-13-17)35-19-7-4-3-5-8-19/h3-5,7-10,13,16,18H,11-12,14-15H2,1H3,(H2,27,29,30)
InChIKeyCCQOMYQXNWBYQO-UHFFFAOYSA-N
XLogP3.45
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 144719041
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 123161890
1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one
CID 158037261
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one
CID 178016187
tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
CID 144571812
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
2-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 175242784
1-[7-(1-methylazetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 178016169

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one?
The IUPAC name of 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one (CID 85473257) is 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one?
The canonical SMILES for 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)nc4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one?
The InChIKey is CCQOMYQXNWBYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-2-6-21(34)32-14-26(15-32)11-18(12-26)33-25-22(24(27)29-16-30-25)23(31-33)17-9-10-20(28-13-17)35-19-7-4-3-5-8-19/h3-5,7-10,13,16,18H,11-12,14-15H2,1H3,(H2,27,29,30).
What are the key properties of 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one?
1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one has a molecular weight of 465.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 85473257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).