(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C15H20N6O — CID 70737291

IUPAC(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1nc(N2[C@@H]3CC[C@H]2CNC(=O)C3)c2c(C)nn(C)c2n1
InChIInChI=1S/C15H20N6O/c1-8-13-14(20(3)19-8)17-9(2)18-15(13)21-10-4-5-11(21)7-16-12(22)6-10/h10-11H,4-7H2,1-3H3,(H,16,22)/t10-,11+/m1/s1
InChIKeyAXWGPRAUEFZGIB-MNOVXSKESA-N
MW300.37 g/mol
LogP0.84
Rot. Bonds1

About (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 70737291) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID70737291
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1nc(N2[C@@H]3CC[C@H]2CNC(=O)C3)c2c(C)nn(C)c2n1
InChIInChI=1S/C15H20N6O/c1-8-13-14(20(3)19-8)17-9(2)18-15(13)21-10-4-5-11(21)7-16-12(22)6-10/h10-11H,4-7H2,1-3H3,(H,16,22)/t10-,11+/m1/s1
InChIKeyAXWGPRAUEFZGIB-MNOVXSKESA-N
XLogP0.84
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 70737291) is (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1nc(N2[C@@H]3CC[C@H]2CNC(=O)C3)c2c(C)nn(C)c2n1.
What is the InChIKey of (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is AXWGPRAUEFZGIB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20N6O/c1-8-13-14(20(3)19-8)17-9(2)18-15(13)21-10-4-5-11(21)7-16-12(22)6-10/h10-11H,4-7H2,1-3H3,(H,16,22)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 300.37 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-(1,3,6-trimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 70737291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).