6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one

C24H21N5O2 — CID 178016187

IUPAC6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC2(CC(=O)C2)C1
InChIInChI=1S/C24H21N5O2/c25-22-20-21(15-6-8-19(9-7-15)31-18-4-2-1-3-5-18)28-29(23(20)27-14-26-22)16-10-24(11-16)12-17(30)13-24/h1-9,14,16H,10-13H2,(H2,25,26,27)
InChIKeyUOHNUMCHKDXLJW-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.55
Rot. Bonds4

About 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one

6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one (PubChem CID 178016187) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one.

Molecular Properties

Compound Name6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one
PubChem CID178016187
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC2(CC(=O)C2)C1
InChIInChI=1S/C24H21N5O2/c25-22-20-21(15-6-8-19(9-7-15)31-18-4-2-1-3-5-18)28-29(23(20)27-14-26-22)16-10-24(11-16)12-17(30)13-24/h1-9,14,16H,10-13H2,(H2,25,26,27)
InChIKeyUOHNUMCHKDXLJW-UHFFFAOYSA-N
XLogP4.55
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
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
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155357665
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
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-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one?
The IUPAC name of 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one (CID 178016187) is 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one.
What is the SMILES notation for 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one?
The canonical SMILES for 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CC2(CC(=O)C2)C1.
What is the InChIKey of 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one?
The InChIKey is UOHNUMCHKDXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-22-20-21(15-6-8-19(9-7-15)31-18-4-2-1-3-5-18)28-29(23(20)27-14-26-22)16-10-24(11-16)12-17(30)13-24/h1-9,14,16H,10-13H2,(H2,25,26,27).
What are the key properties of 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one?
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one has a molecular weight of 411.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]spiro[3.3]heptan-2-one is sourced from PubChem (CID 178016187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).