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

C17H21BrN4O — CID 2979122

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(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
InChIKeyVHYZLAGZYHZDME-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.53
Rot. Bonds1

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

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 2979122) 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)-(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)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID2979122
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(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
InChIKeyVHYZLAGZYHZDME-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(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)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 2979122) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(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)-(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)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2cc3ncc(Br)cn3n2)C1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is VHYZLAGZYHZDME-UHFFFAOYSA-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.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(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)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 2979122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).