(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C18H17BrN4O — CID 58416395

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3ncc(Br)cn3n2)[C@H](C)c2ccccc21
InChIInChI=1S/C18H17BrN4O/c1-11-9-22(12(2)15-6-4-3-5-14(11)15)18(24)16-7-17-20-8-13(19)10-23(17)21-16/h3-8,10-12H,9H2,1-2H3/t11-,12-/m1/s1
InChIKeyOWRRDEPPLSYKOX-VXGBXAGGSA-N
MW385.27 g/mol
LogP3.81
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 58416395) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID58416395
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc3ncc(Br)cn3n2)[C@H](C)c2ccccc21
InChIInChI=1S/C18H17BrN4O/c1-11-9-22(12(2)15-6-4-3-5-14(11)15)18(24)16-7-17-20-8-13(19)10-23(17)21-16/h3-8,10-12H,9H2,1-2H3/t11-,12-/m1/s1
InChIKeyOWRRDEPPLSYKOX-VXGBXAGGSA-N
XLogP3.81
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 24810525
(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24810730
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 24899497
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 24810632
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 58416368
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58416434
[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate
CID 66876228
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810413
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 24811821
(3-bromo-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24897016
methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58416347

Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 58416395) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1CN(C(=O)c2cc3ncc(Br)cn3n2)[C@H](C)c2ccccc21.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is OWRRDEPPLSYKOX-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-11-9-22(12(2)15-6-4-3-5-14(11)15)18(24)16-7-17-20-8-13(19)10-23(17)21-16/h3-8,10-12H,9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 385.27 g/mol, XLogP of 3.81, 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)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 58416395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).