(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H22BrN5O — CID 170008820

IUPAC(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(N2CCCC2)n2nc(Br)cc2n1
InChIInChI=1S/C21H22BrN5O/c1-14-16-7-3-2-6-15(16)8-11-26(14)21(28)17-12-20(25-9-4-5-10-25)27-19(23-17)13-18(22)24-27/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyCRDRMYXAFZRILX-CQSZACIVSA-N
MW440.35 g/mol
LogP3.85
Rot. Bonds2

About (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170008820) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170008820
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(N2CCCC2)n2nc(Br)cc2n1
InChIInChI=1S/C21H22BrN5O/c1-14-16-7-3-2-6-15(16)8-11-26(14)21(28)17-12-20(25-9-4-5-10-25)27-19(23-17)13-18(22)24-27/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyCRDRMYXAFZRILX-CQSZACIVSA-N
XLogP3.85
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxylate
CID 170010075
[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166805253
(7-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;ethene
CID 145178774
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
CID 142600224
1-[4-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600091
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]piperidine-3-carboxylic acid
CID 142600076
[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155312713
CID 163904774
CID 163904774
6-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-5-fluoronaphthalene-2-carboxylic acid
CID 134431110
(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide
CID 154635476
CID 174087569
CID 174087569
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 155163111

Frequently Asked Questions

What is the IUPAC name of (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170008820) is (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(N2CCCC2)n2nc(Br)cc2n1.
What is the InChIKey of (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is CRDRMYXAFZRILX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-14-16-7-3-2-6-15(16)8-11-26(14)21(28)17-12-20(25-9-4-5-10-25)27-19(23-17)13-18(22)24-27/h2-3,6-7,12-14H,4-5,8-11H2,1H3/t14-/m1/s1.
What are the key properties of (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 440.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170008820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).