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

C17H17N5O6 — CID 165370630

IUPACmethyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)Nc1nc2cnn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C17H17N5O6/c1-26-12-5-4-9(15(24)27-2)6-10(12)8-22-13-11(7-18-22)19-16(20-14(13)23)21-17(25)28-3/h4-7H,8H2,1-3H3,(H2,19,20,21,23,25)
InChIKeyOOAOQFUUYHKGQH-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.14
Rot. Bonds5

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

methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate (PubChem CID 165370630) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
PubChem CID165370630
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Namemethyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)Nc1nc2cnn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C17H17N5O6/c1-26-12-5-4-9(15(24)27-2)6-10(12)8-22-13-11(7-18-22)19-16(20-14(13)23)21-17(25)28-3/h4-7H,8H2,1-3H3,(H2,19,20,21,23,25)
InChIKeyOOAOQFUUYHKGQH-UHFFFAOYSA-N
XLogP1.14
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 3-[[3-bromo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370593
tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813056
methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 146328707
methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813138
[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681440
ethyl 4-[[2-(methoxycarbonylamino)-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl]benzoate
CID 135797455
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
methyl 3-[[3-bromo-7-(butylamino)-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxybenzoate
CID 165370607
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137298097
methyl 4-[2-(7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl)ethoxy]benzoate
CID 151234702
4-methoxy-3-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 106548701

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate (CID 165370630) is methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate is COC(=O)Nc1nc2cnn(Cc3cc(C(=O)OC)ccc3OC)c2c(=O)[nH]1.
What is the InChIKey of methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate?
The InChIKey is OOAOQFUUYHKGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-26-12-5-4-9(15(24)27-2)6-10(12)8-22-13-11(7-18-22)19-16(20-14(13)23)21-17(25)28-3/h4-7H,8H2,1-3H3,(H2,19,20,21,23,25).
What are the key properties of methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate?
methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate has a molecular weight of 387.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 165370630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).