2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one

C39H36Br2N8O3 — CID 151638569

IUPAC2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C
InChIInChI=1S/C39H36Br2N8O3/c1-21(27-7-5-9-29-23(3)46(13-11-31(27)29)38(51)33-15-35-42-17-25(40)19-48(35)44-33)37(50)22(2)28-8-6-10-30-24(4)47(14-12-32(28)30)39(52)34-16-36-43-18-26(41)20-49(36)45-34/h5-10,15-24H,11-14H2,1-4H3
InChIKeyQSAPWPWQPOPUTQ-UHFFFAOYSA-N
MW824.58 g/mol
LogP7.29
Rot. Bonds6

About 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one

2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one (PubChem CID 151638569) has the molecular formula C39H36Br2N8O3 and a molecular weight of 824.58 g/mol. Its IUPAC name is 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one
PubChem CID151638569
Molecular FormulaC39H36Br2N8O3
Molecular Weight824.58 g/mol
Exact Mass822.13
IUPAC Name2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C
InChIInChI=1S/C39H36Br2N8O3/c1-21(27-7-5-9-29-23(3)46(13-11-31(27)29)38(51)33-15-35-42-17-25(40)19-48(35)44-33)37(50)22(2)28-8-6-10-30-24(4)47(14-12-32(28)30)39(52)34-16-36-43-18-26(41)20-49(36)45-34/h5-10,15-24H,11-14H2,1-4H3
InChIKeyQSAPWPWQPOPUTQ-UHFFFAOYSA-N
XLogP7.29
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.58
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

Jqez5
CID 121322599
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 68295073
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
3-[[4-Amino-3-(2-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008927
(4-Methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
CID 118364764
(4-Methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone
CID 118364793
US11597728, Example 36
CID 146454775
US11597728, Example 95
CID 168058530
US11597728, Example 119
CID 168058535
US11597728, Example 238
CID 168058597
Remeglurant
CID 24810684
[4-(6-Methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 16334060

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one?
The IUPAC name of 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one (CID 151638569) is 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one is CC(C(=O)C(C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C)c1cccc2c1CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C.
What is the InChIKey of 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one?
The InChIKey is QSAPWPWQPOPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Br2N8O3/c1-21(27-7-5-9-29-23(3)46(13-11-31(27)29)38(51)33-15-35-42-17-25(40)19-48(35)44-33)37(50)22(2)28-8-6-10-30-24(4)47(14-12-32(28)30)39(52)34-16-36-43-18-26(41)20-49(36)45-34/h5-10,15-24H,11-14H2,1-4H3.
What are the key properties of 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one?
2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one has a molecular weight of 824.58 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]pentan-3-one is sourced from PubChem (CID 151638569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).