[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C12H16N4O — CID 163294481

IUPAC[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOCC1[C@H]2CN(c3ncc4c(n3)CNC4)C[C@@H]12
InChIInChI=1S/C12H16N4O/c17-6-10-8-4-16(5-9(8)10)12-14-2-7-1-13-3-11(7)15-12/h2,8-10,13,17H,1,3-6H2/t8-,9+,10?
InChIKeyMDGNMKZODZFANO-ULKQDVFKSA-N
MW232.29 g/mol
LogP-0.25
Rot. Bonds2

About [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 163294481) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID163294481
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOCC1[C@H]2CN(c3ncc4c(n3)CNC4)C[C@@H]12
InChIInChI=1S/C12H16N4O/c17-6-10-8-4-16(5-9(8)10)12-14-2-7-1-13-3-11(7)15-12/h2,8-10,13,17H,1,3-6H2/t8-,9+,10?
InChIKeyMDGNMKZODZFANO-ULKQDVFKSA-N
XLogP-0.25
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 163294481) is [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is OCC1[C@H]2CN(c3ncc4c(n3)CNC4)C[C@@H]12.
What is the InChIKey of [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is MDGNMKZODZFANO-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H16N4O/c17-6-10-8-4-16(5-9(8)10)12-14-2-7-1-13-3-11(7)15-12/h2,8-10,13,17H,1,3-6H2/t8-,9+,10?.
What are the key properties of [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 232.29 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 163294481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).