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

C19H19BrN6O — CID 89386738

IUPAC[(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESC=C1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO
InChIInChI=1S/C19H19BrN6O/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/h2-6,8,13,15,18,22,27H,1,7,9-10H2/t13-,15-,18+/m1/s1
InChIKeyLUJAREJSYCFQBN-SIIHOXLZSA-N
MW427.31 g/mol
LogP2.48
Rot. Bonds5

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

[(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 89386738) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID89386738
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name[(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESC=C1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO
InChIInChI=1S/C19H19BrN6O/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/h2-6,8,13,15,18,22,27H,1,7,9-10H2/t13-,15-,18+/m1/s1
InChIKeyLUJAREJSYCFQBN-SIIHOXLZSA-N
XLogP2.48
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

Dinaciclib
CID 46926350
2-[(2R)-1-[3-methyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 145989210
3-bromo-5-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11303752
3-bromo-5-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11395082
2-[1-[3-Ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 16048554
3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067053
(2R)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
CID 25124680
(2R)-7-amino-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]heptan-1-ol
CID 59534284
2-[(2R)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 73265330
2-[4-[4-[6-Amino-5-[6-(propan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanol
CID 142746600
1-(6-(2-Aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl)piperidin-3-ol
CID 45486130
(2S)-2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-8-pyrimidin-5-yloctan-1-ol
CID 156021858

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 89386738) is [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol is C=C1[C@H]2[C@@H]1CN(c1cc(NCc3cccnc3)n3ncc(Br)c3n1)[C@@H]2CO.
What is the InChIKey of [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is LUJAREJSYCFQBN-SIIHOXLZSA-N. The full InChI is InChI=1S/C19H19BrN6O/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/h2-6,8,13,15,18,22,27H,1,7,9-10H2/t13-,15-,18+/m1/s1.
What are the key properties of [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 427.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-6-methylidene-3-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 89386738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).