N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide

C20H25N7O2 — CID 143842562

IUPACN'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(/N=C(\N)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C20H25N7O2/c1-4-29-15-8-7-13(22-20(21)27-9-5-6-10-27)11-14(15)18-23-16-12(2)25-26(3)17(16)19(28)24-18/h7-8,11H,4-6,9-10H2,1-3H3,(H2,21,22)(H,23,24,28)
InChIKeyJHWSSNXWUCWNJB-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.07
Rot. Bonds4

About N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide

N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide (PubChem CID 143842562) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
PubChem CID143842562
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC NameN'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(/N=C(\N)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C20H25N7O2/c1-4-29-15-8-7-13(22-20(21)27-9-5-6-10-27)11-14(15)18-23-16-12(2)25-26(3)17(16)19(28)24-18/h7-8,11H,4-6,9-10H2,1-3H3,(H2,21,22)(H,23,24,28)
InChIKeyJHWSSNXWUCWNJB-UHFFFAOYSA-N
XLogP2.07
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
CID 143842574
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587
methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
CID 141301219
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane
CID 143842547
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
CID 135884976

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide (CID 143842562) is N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide is CCOc1ccc(/N=C(\N)N2CCCC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide?
The InChIKey is JHWSSNXWUCWNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-4-29-15-8-7-13(22-20(21)27-9-5-6-10-27)11-14(15)18-23-16-12(2)25-26(3)17(16)19(28)24-18/h7-8,11H,4-6,9-10H2,1-3H3,(H2,21,22)(H,23,24,28).
What are the key properties of N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide?
N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide has a molecular weight of 395.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 143842562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).