1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine

C17H22N8O2S — CID 90654802

IUPAC1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine
SMILESCc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIInChI=1S/C17H22N8O2S/c1-12-15-16(24(3)22-12)20-21-17(19-15)18-13-4-6-14(7-5-13)28(26,27)25-10-8-23(2)9-11-25/h4-7H,8-11H2,1-3H3,(H,18,19,21)
InChIKeyNZWBYPUCGPIPHB-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.75
Rot. Bonds4

About 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine

1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine (PubChem CID 90654802) has the molecular formula C17H22N8O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine
PubChem CID90654802
Molecular FormulaC17H22N8O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine
SMILESCc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIInChI=1S/C17H22N8O2S/c1-12-15-16(24(3)22-12)20-21-17(19-15)18-13-4-6-14(7-5-13)28(26,27)25-10-8-23(2)9-11-25/h4-7H,8-11H2,1-3H3,(H,18,19,21)
InChIKeyNZWBYPUCGPIPHB-UHFFFAOYSA-N
XLogP0.75
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine?
The IUPAC name of 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine (CID 90654802) is 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine is Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12.
What is the InChIKey of 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine?
The InChIKey is NZWBYPUCGPIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2S/c1-12-15-16(24(3)22-12)20-21-17(19-15)18-13-4-6-14(7-5-13)28(26,27)25-10-8-23(2)9-11-25/h4-7H,8-11H2,1-3H3,(H,18,19,21).
What are the key properties of 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine?
1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine has a molecular weight of 402.48 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine is sourced from PubChem (CID 90654802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).