8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

C16H18ClF3N8 — CID 91071545

IUPAC8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCNc1nc(C(F)(F)F)nc2c(CCCCCNc3nccnc3Cl)cnn12
InChIInChI=1S/C16H18ClF3N8/c1-21-15-27-14(16(18,19)20)26-13-10(9-25-28(13)15)5-3-2-4-6-23-12-11(17)22-7-8-24-12/h7-9H,2-6H2,1H3,(H,23,24)(H,21,26,27)
InChIKeyBWWNDMAGCNWXFA-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.45
Rot. Bonds8

About 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 91071545) has the molecular formula C16H18ClF3N8 and a molecular weight of 414.82 g/mol. Its IUPAC name is 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID91071545
Molecular FormulaC16H18ClF3N8
Molecular Weight414.82 g/mol
Exact Mass414.13
IUPAC Name8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCNc1nc(C(F)(F)F)nc2c(CCCCCNc3nccnc3Cl)cnn12
InChIInChI=1S/C16H18ClF3N8/c1-21-15-27-14(16(18,19)20)26-13-10(9-25-28(13)15)5-3-2-4-6-23-12-11(17)22-7-8-24-12/h7-9H,2-6H2,1H3,(H,23,24)(H,21,26,27)
InChIKeyBWWNDMAGCNWXFA-UHFFFAOYSA-N
XLogP3.45
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Piperazin-1-yl-3-(2,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine
CID 89810595
2-Piperazin-1-yl-3-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine
CID 89810597
N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168894007
N-methyl-8-[5-(pyrimidin-2-ylamino)pentyl]-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 153726872
8-[5-[(6-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 154067761
N,2-dimethyl-8-(5-piperazin-1-ylpentyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 10358465
N,2-dimethyl-8-[5-(4-methylpiperazin-1-yl)pentyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 10449392
8-[5-[(6-chloropyrazin-2-yl)amino]pentyl]-N,2-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 88043074
N,2-dimethyl-8-[5-(pyrimidin-2-ylamino)pentyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 90806001
N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine
CID 161351373
5-chloro-3-cyclopropyl-N-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 178264815
3-cyclopropyl-5-N-pentan-3-yl-7-N-pyrazin-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 178264837

Frequently Asked Questions

What is the IUPAC name of 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 91071545) is 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is CNc1nc(C(F)(F)F)nc2c(CCCCCNc3nccnc3Cl)cnn12.
What is the InChIKey of 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is BWWNDMAGCNWXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N8/c1-21-15-27-14(16(18,19)20)26-13-10(9-25-28(13)15)5-3-2-4-6-23-12-11(17)22-7-8-24-12/h7-9H,2-6H2,1H3,(H,23,24)(H,21,26,27).
What are the key properties of 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 414.82 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 91071545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).