(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C17H21BrN4O — CID 98165715

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3ncc(Br)cn3n2)C1
InChIInChI=1S/C17H21BrN4O/c1-16(2)5-12-6-17(3,9-16)10-21(12)15(23)13-4-14-19-7-11(18)8-22(14)20-13/h4,7-8,12H,5-6,9-10H2,1-3H3/t12-,17+/m0/s1
InChIKeyVHYZLAGZYHZDME-YVEFUNNKSA-N
MW377.29 g/mol
LogP3.53
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 98165715) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID98165715
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3ncc(Br)cn3n2)C1
InChIInChI=1S/C17H21BrN4O/c1-16(2)5-12-6-17(3,9-16)10-21(12)15(23)13-4-14-19-7-11(18)8-22(14)20-13/h4,7-8,12H,5-6,9-10H2,1-3H3/t12-,17+/m0/s1
InChIKeyVHYZLAGZYHZDME-YVEFUNNKSA-N
XLogP3.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 98165715) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3ncc(Br)cn3n2)C1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is VHYZLAGZYHZDME-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-16(2)5-12-6-17(3,9-16)10-21(12)15(23)13-4-14-19-7-11(18)8-22(14)20-13/h4,7-8,12H,5-6,9-10H2,1-3H3/t12-,17+/m0/s1.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 377.29 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 98165715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).