6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H14Cl3N5OS — CID 135402931

IUPAC6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCNCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H14Cl3N5OS/c1-19-4-3-10-20-13-11(14(24)21-10)15(25-2)22-23(13)12-8(17)5-7(16)6-9(12)18/h5-6,19H,3-4H2,1-2H3,(H,20,21,24)
InChIKeySFDFWMUGDITDAI-UHFFFAOYSA-N
MW418.74 g/mol
LogP3.55
Rot. Bonds5

About 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402931) has the molecular formula C15H14Cl3N5OS and a molecular weight of 418.74 g/mol. Its IUPAC name is 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402931
Molecular FormulaC15H14Cl3N5OS
Molecular Weight418.74 g/mol
Exact Mass417.00
IUPAC Name6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCNCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H14Cl3N5OS/c1-19-4-3-10-20-13-11(14(24)21-10)15(25-2)22-23(13)12-8(17)5-7(16)6-9(12)18/h5-6,19H,3-4H2,1-2H3,(H,20,21,24)
InChIKeySFDFWMUGDITDAI-UHFFFAOYSA-N
XLogP3.55
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.74
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402917
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18b
CID 135402926
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 21
CID 135402927
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17h
CID 135402934
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17j
CID 135402937
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17k
CID 135402938
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17p
CID 135402948
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402887
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10h
CID 135402916
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10j
CID 135402918

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402931) is 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CNCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SFDFWMUGDITDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N5OS/c1-19-4-3-10-20-13-11(14(24)21-10)15(25-2)22-23(13)12-8(17)5-7(16)6-9(12)18/h5-6,19H,3-4H2,1-2H3,(H,20,21,24).
What are the key properties of 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 418.74 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)ethyl]-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).