methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate

C17H16BrN5O6 — CID 165370593

IUPACmethyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)Nc1nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C17H16BrN5O6/c1-27-10-5-4-8(15(25)28-2)6-9(10)7-23-12-11(13(18)22-23)19-16(20-14(12)24)21-17(26)29-3/h4-6H,7H2,1-3H3,(H2,19,20,21,24,26)
InChIKeyOMSCVJHDGXANQF-UHFFFAOYSA-N
MW466.25 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate

methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate (PubChem CID 165370593) has the molecular formula C17H16BrN5O6 and a molecular weight of 466.25 g/mol. Its IUPAC name is methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
PubChem CID165370593
Molecular FormulaC17H16BrN5O6
Molecular Weight466.25 g/mol
Exact Mass465.03
IUPAC Namemethyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
SMILESCOC(=O)Nc1nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C17H16BrN5O6/c1-27-10-5-4-8(15(25)28-2)6-9(10)7-23-12-11(13(18)22-23)19-16(20-14(12)24)21-17(26)29-3/h4-6H,7H2,1-3H3,(H2,19,20,21,24,26)
InChIKeyOMSCVJHDGXANQF-UHFFFAOYSA-N
XLogP1.90
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
CID 165370630
methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370607
methyl 4-[[3-fluoro-7-hydroxy-5-(methoxycarbonylamino)indazol-1-yl]methyl]-3-methoxybenzoate
CID 156812873
methyl 4-[[7-(butylamino)-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoate
CID 156813258
7-(butylamino)-5-(methoxycarbonylamino)-1-[(2-methoxy-4-methoxycarbonylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 165370774
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
methyl 3-[[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 20855415
[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681440
[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate
CID 10201033
methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 98208372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate (CID 165370593) is methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate is COC(=O)Nc1nc2c(Br)nn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1.
What is the InChIKey of methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
The InChIKey is OMSCVJHDGXANQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O6/c1-27-10-5-4-8(15(25)28-2)6-9(10)7-23-12-11(13(18)22-23)19-16(20-14(12)24)21-17(26)29-3/h4-6H,7H2,1-3H3,(H2,19,20,21,24,26).
What are the key properties of methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate?
methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate has a molecular weight of 466.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 165370593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).