6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C12H15N5O — CID 137136400

IUPAC6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CCC[C@H]4C[C@H]43)nc21
InChIInChI=1S/C12H15N5O/c1-16-10-8(6-13-16)11(18)15-12(14-10)17-4-2-3-7-5-9(7)17/h6-7,9H,2-5H2,1H3,(H,14,15,18)/t7-,9+/m0/s1
InChIKeyHBYSJYZZFFHKTJ-IONNQARKSA-N
MW245.29 g/mol
LogP0.65
Rot. Bonds1

About 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137136400) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137136400
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CCC[C@H]4C[C@H]43)nc21
InChIInChI=1S/C12H15N5O/c1-16-10-8(6-13-16)11(18)15-12(14-10)17-4-2-3-7-5-9(7)17/h6-7,9H,2-5H2,1H3,(H,14,15,18)/t7-,9+/m0/s1
InChIKeyHBYSJYZZFFHKTJ-IONNQARKSA-N
XLogP0.65
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137136400) is 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(N3CCC[C@H]4C[C@H]43)nc21.
What is the InChIKey of 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HBYSJYZZFFHKTJ-IONNQARKSA-N. The full InChI is InChI=1S/C12H15N5O/c1-16-10-8(6-13-16)11(18)15-12(14-10)17-4-2-3-7-5-9(7)17/h6-7,9H,2-5H2,1H3,(H,14,15,18)/t7-,9+/m0/s1.
What are the key properties of 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 245.29 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,6S)-2-azabicyclo[4.1.0]heptan-2-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).