methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide

C20H27IN6O2S — CID 141301219

IUPACmethyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
SMILESCCCOc1ccc(/N=C(/N)SC)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.I
InChIInChI=1S/C20H26N6O2S.HI/c1-5-7-14-16-17(26(3)25-14)19(27)24-18(23-16)13-11-12(22-20(21)29-4)8-9-15(13)28-10-6-2;/h8-9,11H,5-7,10H2,1-4H3,(H2,21,22)(H,23,24,27);1H
InChIKeyNJGLQDQZFPBVJK-UHFFFAOYSA-N
MW542.45 g/mol
LogP3.99
Rot. Bonds7

About methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide

methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide (PubChem CID 141301219) has the molecular formula C20H27IN6O2S and a molecular weight of 542.45 g/mol. Its IUPAC name is methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
PubChem CID141301219
Molecular FormulaC20H27IN6O2S
Molecular Weight542.45 g/mol
Exact Mass542.10
IUPAC Namemethyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
SMILESCCCOc1ccc(/N=C(/N)SC)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.I
InChIInChI=1S/C20H26N6O2S.HI/c1-5-7-14-16-17(26(3)25-14)19(27)24-18(23-16)13-11-12(22-20(21)29-4)8-9-15(13)28-10-6-2;/h8-9,11H,5-7,10H2,1-4H3,(H2,21,22)(H,23,24,27);1H
InChIKeyNJGLQDQZFPBVJK-UHFFFAOYSA-N
XLogP3.99
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 161415886
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide (CID 141301219) is methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide is CCCOc1ccc(/N=C(/N)SC)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.I.
What is the InChIKey of methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide?
The InChIKey is NJGLQDQZFPBVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S.HI/c1-5-7-14-16-17(26(3)25-14)19(27)24-18(23-16)13-11-12(22-20(21)29-4)8-9-15(13)28-10-6-2;/h8-9,11H,5-7,10H2,1-4H3,(H2,21,22)(H,23,24,27);1H.
What are the key properties of methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide?
methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide has a molecular weight of 542.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 141301219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).