(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H16BrN5O — CID 24810686

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H16BrN5O/c22-18-11-24-20-10-19(25-27(20)13-18)21(28)26-8-5-14-1-2-16(9-17(14)12-26)15-3-6-23-7-4-15/h1-4,6-7,9-11,13H,5,8,12H2
InChIKeyVRPJKTODYGSPRN-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.75
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 24810686) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID24810686
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H16BrN5O/c22-18-11-24-20-10-19(25-27(20)13-18)21(28)26-8-5-14-1-2-16(9-17(14)12-26)15-3-6-23-7-4-15/h1-4,6-7,9-11,13H,5,8,12H2
InChIKeyVRPJKTODYGSPRN-UHFFFAOYSA-N
XLogP3.75
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cirtuvivint
CID 132056570
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
US10774086, Example 9
CID 134551591
(5,7-Diphenylpyrazolo[1,5-a]pyrimidin-2-yl)(4-methylpiperazin-1-yl)methanone
CID 1050346
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
1-[(3R)-3-(4-amino-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137642837
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 665268
7-(Difluoromethyl)-5-(4-methylphenyl)-3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 2978340
10-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline
CID 3240633
[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
CID 4917700
5-(4-Methylphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4918967
5-(4-Methylphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1113948

Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 24810686) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VRPJKTODYGSPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O/c22-18-11-24-20-10-19(25-27(20)13-18)21(28)26-8-5-14-1-2-16(9-17(14)12-26)15-3-6-23-7-4-15/h1-4,6-7,9-11,13H,5,8,12H2.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 434.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 24810686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).