1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine

C23H33N7O3 — CID 135884976

IUPAC1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
SMILESCCCOc1ccc(/N=C(\N)N(CC)CCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C23H33N7O3/c1-5-8-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(9-10-18(16)33-13-6-2)25-23(24)30(7-3)11-12-31/h9-10,14,31H,5-8,11-13H2,1-4H3,(H2,24,25)(H,26,27,32)
InChIKeyIHWKIUOLTHFUAL-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.33
Rot. Bonds10

About 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine

1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine (PubChem CID 135884976) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
PubChem CID135884976
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Name1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
SMILESCCCOc1ccc(/N=C(\N)N(CC)CCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C23H33N7O3/c1-5-8-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(9-10-18(16)33-13-6-2)25-23(24)30(7-3)11-12-31/h9-10,14,31H,5-8,11-13H2,1-4H3,(H2,24,25)(H,26,27,32)
InChIKeyIHWKIUOLTHFUAL-UHFFFAOYSA-N
XLogP2.33
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
CID 141301219
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
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
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 135513456
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
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine?
The IUPAC name of 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) is 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine.
What is the SMILES notation for 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine?
The canonical SMILES for 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine is CCCOc1ccc(/N=C(\N)N(CC)CCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine?
The InChIKey is IHWKIUOLTHFUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-5-8-17-19-20(29(4)28-17)22(32)27-21(26-19)16-14-15(9-10-18(16)33-13-6-2)25-23(24)30(7-3)11-12-31/h9-10,14,31H,5-8,11-13H2,1-4H3,(H2,24,25)(H,26,27,32).
What are the key properties of 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine?
1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine has a molecular weight of 455.56 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine is sourced from PubChem (CID 135884976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).