7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C22H26N6OS — CID 171806825

IUPAC7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3cccc(CCN4CCN(C)CC4)c3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C22H26N6OS/c1-4-14-30-21-23-20-19(16(2)25-28(20)22(29)24-21)18-7-5-6-17(15-18)8-9-27-12-10-26(3)11-13-27/h1,5-7,15H,8-14H2,2-3H3,(H,23,24,29)
InChIKeyRSUNYVSILJSMSK-UHFFFAOYSA-N
MW422.56 g/mol
LogP1.91
Rot. Bonds6

About 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806825) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806825
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3cccc(CCN4CCN(C)CC4)c3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C22H26N6OS/c1-4-14-30-21-23-20-19(16(2)25-28(20)22(29)24-21)18-7-5-6-17(15-18)8-9-27-12-10-26(3)11-13-27/h1,5-7,15H,8-14H2,2-3H3,(H,23,24,29)
InChIKeyRSUNYVSILJSMSK-UHFFFAOYSA-N
XLogP1.91
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806950
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949785
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949681
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
CID 171806695
8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807004
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 174289266

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806825) is 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3cccc(CCN4CCN(C)CC4)c3)c(C)nn2c(=O)[nH]1.
What is the InChIKey of 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RSUNYVSILJSMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-4-14-30-21-23-20-19(16(2)25-28(20)22(29)24-21)18-7-5-6-17(15-18)8-9-27-12-10-26(3)11-13-27/h1,5-7,15H,8-14H2,2-3H3,(H,23,24,29).
What are the key properties of 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 422.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).