1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H27N5O — CID 136523181

IUPAC1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(CC1CCCCC1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H27N5O/c1-17(2,3)22-14-13(10-18-22)15(23)20-16(19-14)21(4)11-12-8-6-5-7-9-12/h10,12H,5-9,11H2,1-4H3,(H,19,20,23)
InChIKeyHXEBARQMDWVBLU-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.89
Rot. Bonds3

About 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136523181) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136523181
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(CC1CCCCC1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C17H27N5O/c1-17(2,3)22-14-13(10-18-22)15(23)20-16(19-14)21(4)11-12-8-6-5-7-9-12/h10,12H,5-9,11H2,1-4H3,(H,19,20,23)
InChIKeyHXEBARQMDWVBLU-UHFFFAOYSA-N
XLogP2.89
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136523181) is 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(CC1CCCCC1)c1nc2c(cnn2C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HXEBARQMDWVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-17(2,3)22-14-13(10-18-22)15(23)20-16(19-14)21(4)11-12-8-6-5-7-9-12/h10,12H,5-9,11H2,1-4H3,(H,19,20,23).
What are the key properties of 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 317.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[cyclohexylmethyl(methyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136523181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).