1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C22H27N7O — CID 112808893

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C22H27N7O/c1-16(22(30)29-8-7-17-5-3-4-6-18(17)14-29)27-9-11-28(12-10-27)21-19-13-25-26(2)20(19)23-15-24-21/h3-6,13,15-16H,7-12,14H2,1-2H3
InChIKeyWPSSIZFSXSTFMF-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.46
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 112808893) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID112808893
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C22H27N7O/c1-16(22(30)29-8-7-17-5-3-4-6-18(17)14-29)27-9-11-28(12-10-27)21-19-13-25-26(2)20(19)23-15-24-21/h3-6,13,15-16H,7-12,14H2,1-2H3
InChIKeyWPSSIZFSXSTFMF-UHFFFAOYSA-N
XLogP1.46
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 31271906
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 8596893
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 16618444
N-(benzylcarbamoyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 16618539
N-(4-acetylphenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 16608602
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
(2S)-N-(2,4-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 26249351
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-one
CID 43088529
2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 16617311

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 112808893) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(C(=O)N1CCc2ccccc2C1)N1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is WPSSIZFSXSTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-16(22(30)29-8-7-17-5-3-4-6-18(17)14-29)27-9-11-28(12-10-27)21-19-13-25-26(2)20(19)23-15-24-21/h3-6,13,15-16H,7-12,14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 405.51 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 112808893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).