1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H23N5O2 — CID 137261429

IUPAC1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc2c(c1)CN(c1nc3c(cnn3C(C)(C)C)c(=O)[nH]1)CC2
InChIInChI=1S/C19H23N5O2/c1-19(2,3)24-16-15(10-20-24)17(25)22-18(21-16)23-8-7-12-5-6-14(26-4)9-13(12)11-23/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,25)
InChIKeyCZKNCISMHPUAAE-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.45
Rot. Bonds2

About 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261429) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261429
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc2c(c1)CN(c1nc3c(cnn3C(C)(C)C)c(=O)[nH]1)CC2
InChIInChI=1S/C19H23N5O2/c1-19(2,3)24-16-15(10-20-24)17(25)22-18(21-16)23-8-7-12-5-6-14(26-4)9-13(12)11-23/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,25)
InChIKeyCZKNCISMHPUAAE-UHFFFAOYSA-N
XLogP2.45
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965547
2-(1H-benzimidazol-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133409843
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260721
1-tert-butyl-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268878
1-tert-butyl-6-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264616
1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961
1-tert-butyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260810
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261429) is 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc2c(c1)CN(c1nc3c(cnn3C(C)(C)C)c(=O)[nH]1)CC2.
What is the InChIKey of 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CZKNCISMHPUAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)24-16-15(10-20-24)17(25)22-18(21-16)23-8-7-12-5-6-14(26-4)9-13(12)11-23/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,25).
What are the key properties of 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 353.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).