[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C16H20N4O2 — CID 164632357

IUPAC[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(CCO)cn2n1)N1C[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C16H20N4O2/c21-5-4-12-8-17-15-7-14(18-20(15)10-12)16(22)19-9-11-2-1-3-13(19)6-11/h7-8,10-11,13,21H,1-6,9H2/t11-,13+/m0/s1
InChIKeyMMQNVRSWVXMKKX-WCQYABFASA-N
MW300.36 g/mol
LogP1.28
Rot. Bonds3

About [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 164632357) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID164632357
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(CCO)cn2n1)N1C[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C16H20N4O2/c21-5-4-12-8-17-15-7-14(18-20(15)10-12)16(22)19-9-11-2-1-3-13(19)6-11/h7-8,10-11,13,21H,1-6,9H2/t11-,13+/m0/s1
InChIKeyMMQNVRSWVXMKKX-WCQYABFASA-N
XLogP1.28
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 164632357) is [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2ncc(CCO)cn2n1)N1C[C@H]2CCC[C@@H]1C2.
What is the InChIKey of [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is MMQNVRSWVXMKKX-WCQYABFASA-N. The full InChI is InChI=1S/C16H20N4O2/c21-5-4-12-8-17-15-7-14(18-20(15)10-12)16(22)19-9-11-2-1-3-13(19)6-11/h7-8,10-11,13,21H,1-6,9H2/t11-,13+/m0/s1.
What are the key properties of [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 300.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-azabicyclo[3.2.1]octan-6-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 164632357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).