4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one

C21H23N5O — CID 118025751

IUPAC4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one
SMILESNc1ncnc2c1c(C1CCC(=O)CC1)nn2C1CCc2ccccc2C1
InChIInChI=1S/C21H23N5O/c22-20-18-19(14-6-9-17(27)10-7-14)25-26(21(18)24-12-23-20)16-8-5-13-3-1-2-4-15(13)11-16/h1-4,12,14,16H,5-11H2,(H2,22,23,24)
InChIKeyVYDFVZYHCXJETN-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.37
Rot. Bonds2

About 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one

4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one (PubChem CID 118025751) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one
PubChem CID118025751
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one
SMILESNc1ncnc2c1c(C1CCC(=O)CC1)nn2C1CCc2ccccc2C1
InChIInChI=1S/C21H23N5O/c22-20-18-19(14-6-9-17(27)10-7-14)25-26(21(18)24-12-23-20)16-8-5-13-3-1-2-4-15(13)11-16/h1-4,12,14,16H,5-11H2,(H2,22,23,24)
InChIKeyVYDFVZYHCXJETN-UHFFFAOYSA-N
XLogP3.37
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one (CID 118025751) is 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one is Nc1ncnc2c1c(C1CCC(=O)CC1)nn2C1CCc2ccccc2C1.
What is the InChIKey of 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one?
The InChIKey is VYDFVZYHCXJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c22-20-18-19(14-6-9-17(27)10-7-14)25-26(21(18)24-12-23-20)16-8-5-13-3-1-2-4-15(13)11-16/h1-4,12,14,16H,5-11H2,(H2,22,23,24).
What are the key properties of 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one?
4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexan-1-one is sourced from PubChem (CID 118025751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).