5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

C18H22ClN5OS — CID 68896070

IUPAC5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
SMILESC=CCn1nc2nc(SC)n(-c3cccc(CN(C)C)c3)cc-2c1=O.Cl
InChIInChI=1S/C18H21N5OS.ClH/c1-5-9-23-17(24)15-12-22(18(25-4)19-16(15)20-23)14-8-6-7-13(10-14)11-21(2)3;/h5-8,10,12H,1,9,11H2,2-4H3;1H
InChIKeyHQEWHDVQPJQJKX-UHFFFAOYSA-N
MW391.93 g/mol
LogP2.93
Rot. Bonds6

About 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride

5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (PubChem CID 68896070) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
PubChem CID68896070
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
SMILESC=CCn1nc2nc(SC)n(-c3cccc(CN(C)C)c3)cc-2c1=O.Cl
InChIInChI=1S/C18H21N5OS.ClH/c1-5-9-23-17(24)15-12-22(18(25-4)19-16(15)20-23)14-8-6-7-13(10-14)11-21(2)3;/h5-8,10,12H,1,9,11H2,2-4H3;1H
InChIKeyHQEWHDVQPJQJKX-UHFFFAOYSA-N
XLogP2.93
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The IUPAC name of 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride (CID 68896070) is 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is C=CCn1nc2nc(SC)n(-c3cccc(CN(C)C)c3)cc-2c1=O.Cl.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
The InChIKey is HQEWHDVQPJQJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.ClH/c1-5-9-23-17(24)15-12-22(18(25-4)19-16(15)20-23)14-8-6-7-13(10-14)11-21(2)3;/h5-8,10,12H,1,9,11H2,2-4H3;1H.
What are the key properties of 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride?
5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride has a molecular weight of 391.93 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride is sourced from PubChem (CID 68896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).