[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol

C18H19BrN6O — CID 58812695

IUPAC[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESOC[C@@H]1[C@H]2C[C@H]2CN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H19BrN6O/c19-14-8-22-25-16(21-7-11-2-1-3-20-6-11)5-17(23-18(14)25)24-9-12-4-13(12)15(24)10-26/h1-3,5-6,8,12-13,15,21,26H,4,7,9-10H2/t12-,13-,15+/m0/s1
InChIKeyKTWROKSTLRAHDX-KCQAQPDRSA-N
MW415.30 g/mol
LogP2.32
Rot. Bonds5

About [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol

[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 58812695) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID58812695
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESOC[C@@H]1[C@H]2C[C@H]2CN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H19BrN6O/c19-14-8-22-25-16(21-7-11-2-1-3-20-6-11)5-17(23-18(14)25)24-9-12-4-13(12)15(24)10-26/h1-3,5-6,8,12-13,15,21,26H,4,7,9-10H2/t12-,13-,15+/m0/s1
InChIKeyKTWROKSTLRAHDX-KCQAQPDRSA-N
XLogP2.32
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 58812695) is [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol is OC[C@@H]1[C@H]2C[C@H]2CN1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is KTWROKSTLRAHDX-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H19BrN6O/c19-14-8-22-25-16(21-7-11-2-1-3-20-6-11)5-17(23-18(14)25)24-9-12-4-13(12)15(24)10-26/h1-3,5-6,8,12-13,15,21,26H,4,7,9-10H2/t12-,13-,15+/m0/s1.
What are the key properties of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 415.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 58812695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).