5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C16H18ClN5O2S — CID 23792854

IUPAC5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(SCCN(C)C)nc2[nH]ncc2c1=O
InChIInChI=1S/C16H18ClN5O2S/c1-21(2)6-7-25-16-19-14-11(9-18-20-14)15(23)22(16)12-8-10(17)4-5-13(12)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)
InChIKeyUPSHAVDHWOYMDW-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.42
Rot. Bonds6

About 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 23792854) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID23792854
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(SCCN(C)C)nc2[nH]ncc2c1=O
InChIInChI=1S/C16H18ClN5O2S/c1-21(2)6-7-25-16-19-14-11(9-18-20-14)15(23)22(16)12-8-10(17)4-5-13(12)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)
InChIKeyUPSHAVDHWOYMDW-UHFFFAOYSA-N
XLogP2.42
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 23792854) is 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cl)cc1-n1c(SCCN(C)C)nc2[nH]ncc2c1=O.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UPSHAVDHWOYMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-21(2)6-7-25-16-19-14-11(9-18-20-14)15(23)22(16)12-8-10(17)4-5-13(12)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,18,20).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 379.87 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-6-[2-(dimethylamino)ethylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 23792854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).