5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H19ClFN5O3 — CID 155004628

IUPAC5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(N(C)c2nc3c(F)nn(CCOCCO)c3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C17H19ClFN5O3/c1-10-9-11(3-4-12(10)18)23(2)17-20-13-14(16(26)21-17)24(22-15(13)19)5-7-27-8-6-25/h3-4,9,25H,5-8H2,1-2H3,(H,20,21,26)
InChIKeyISYIWQOFDXJBHH-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.00
Rot. Bonds7

About 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 155004628) has the molecular formula C17H19ClFN5O3 and a molecular weight of 395.82 g/mol. Its IUPAC name is 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID155004628
Molecular FormulaC17H19ClFN5O3
Molecular Weight395.82 g/mol
Exact Mass395.12
IUPAC Name5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(N(C)c2nc3c(F)nn(CCOCCO)c3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C17H19ClFN5O3/c1-10-9-11(3-4-12(10)18)23(2)17-20-13-14(16(26)21-17)24(22-15(13)19)5-7-27-8-6-25/h3-4,9,25H,5-8H2,1-2H3,(H,20,21,26)
InChIKeyISYIWQOFDXJBHH-UHFFFAOYSA-N
XLogP2.00
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 155004628) is 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1cc(N(C)c2nc3c(F)nn(CCOCCO)c3c(=O)[nH]2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ISYIWQOFDXJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O3/c1-10-9-11(3-4-12(10)18)23(2)17-20-13-14(16(26)21-17)24(22-15(13)19)5-7-27-8-6-25/h3-4,9,25H,5-8H2,1-2H3,(H,20,21,26).
What are the key properties of 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 395.82 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155004628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).