[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol

C19H21BrN6O — CID 71200402

IUPAC[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCC1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO
InChIInChI=1S/C19H21BrN6O/c1-11-13-9-25(15(10-27)18(11)13)17-5-16(22-7-12-3-2-4-21-6-12)26-19(24-17)14(20)8-23-26/h2-6,8,11,13,15,18,22,27H,7,9-10H2,1H3/t11?,13-,15-,18+/m1/s1
InChIKeyHJJUBPKGHNEXQO-VTTGLBNXSA-N
MW429.32 g/mol
LogP2.56
Rot. Bonds5

About [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 71200402) has the molecular formula C19H21BrN6O and a molecular weight of 429.32 g/mol. Its IUPAC name is [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID71200402
Molecular FormulaC19H21BrN6O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC Name[(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCC1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO
InChIInChI=1S/C19H21BrN6O/c1-11-13-9-25(15(10-27)18(11)13)17-5-16(22-7-12-3-2-4-21-6-12)26-19(24-17)14(20)8-23-26/h2-6,8,11,13,15,18,22,27H,7,9-10H2,1H3/t11?,13-,15-,18+/m1/s1
InChIKeyHJJUBPKGHNEXQO-VTTGLBNXSA-N
XLogP2.56
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.56
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]-6-methyl-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]-6-methyl-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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 71200402) is [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-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]-6-methyl-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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is CC1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO.
What is the InChIKey of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is HJJUBPKGHNEXQO-VTTGLBNXSA-N. The full InChI is InChI=1S/C19H21BrN6O/c1-11-13-9-25(15(10-27)18(11)13)17-5-16(22-7-12-3-2-4-21-6-12)26-19(24-17)14(20)8-23-26/h2-6,8,11,13,15,18,22,27H,7,9-10H2,1H3/t11?,13-,15-,18+/m1/s1.
What are the key properties of [(1S,2S,5R)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methyl-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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 429.32 g/mol, XLogP of 2.56, 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]-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 71200402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).