(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

C19H22N6O3 — CID 135789959

IUPAC(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCN1CCN(Cc2cccc(C(=O)OCn3ncc4c(=O)[nH]cnc43)c2)CC1
InChIInChI=1S/C19H22N6O3/c1-23-5-7-24(8-6-23)11-14-3-2-4-15(9-14)19(27)28-13-25-17-16(10-22-25)18(26)21-12-20-17/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,20,21,26)
InChIKeyMUFJBQZKCKXBSF-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.68
Rot. Bonds5

About (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate

(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 135789959) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID135789959
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCN1CCN(Cc2cccc(C(=O)OCn3ncc4c(=O)[nH]cnc43)c2)CC1
InChIInChI=1S/C19H22N6O3/c1-23-5-7-24(8-6-23)11-14-3-2-4-15(9-14)19(27)28-13-25-17-16(10-22-25)18(26)21-12-20-17/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,20,21,26)
InChIKeyMUFJBQZKCKXBSF-UHFFFAOYSA-N
XLogP0.68
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate with MolForge

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Related Compounds

(4-Oxo-2,4-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 4-[(dimethylamino)methyl]benzoate
CID 135789938
(4-oxo-2H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 4-(morpholin-4-ylmethyl)benzoate
CID 135789953
1-[[3-(Morpholinomethyl)benzoyloxy]methyl]-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135789954
Allopurinol,N-(4-(4-methylpiperizinylmethyl)benz
CID 135789958
Ethyl 2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 17523262
(4-Oxo-2,4-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl 3-[(1H-imidazol-1-yl)methyl]benzoate
CID 135789948
ethyl 4-[[5-[(3R)-3-aminopiperidin-1-yl]-7-oxopyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoate
CID 145973071
Methyl 4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzoate
CID 2445450
methyl 4-(3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)propanamido)benzoate
CID 16882032
4-methoxy-N-(2-(5-(3-methylbenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzamide
CID 42391964
methyl 3-fluoro-4-(4-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl)benzoate
CID 136338048
fluoro 4-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]benzoate
CID 145678878

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 135789959) is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate is CN1CCN(Cc2cccc(C(=O)OCn3ncc4c(=O)[nH]cnc43)c2)CC1.
What is the InChIKey of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is MUFJBQZKCKXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-23-5-7-24(8-6-23)11-14-3-2-4-15(9-14)19(27)28-13-25-17-16(10-22-25)18(26)21-12-20-17/h2-4,9-10,12H,5-8,11,13H2,1H3,(H,20,21,26).
What are the key properties of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate?
(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 135789959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).