9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine

C12H13F3N8 — CID 162669140

IUPAC9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine
SMILESCn1cc(Nc2nc(NCC(F)(F)F)c3ncn(C)c3n2)cn1
InChIInChI=1S/C12H13F3N8/c1-22-6-17-8-9(16-5-12(13,14)15)20-11(21-10(8)22)19-7-3-18-23(2)4-7/h3-4,6H,5H2,1-2H3,(H2,16,19,20,21)
InChIKeyFXUUPDCUPRYPDI-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.81
Rot. Bonds4

About 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine

9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine (PubChem CID 162669140) has the molecular formula C12H13F3N8 and a molecular weight of 326.29 g/mol. Its IUPAC name is 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine
PubChem CID162669140
Molecular FormulaC12H13F3N8
Molecular Weight326.29 g/mol
Exact Mass326.12
IUPAC Name9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine
SMILESCn1cc(Nc2nc(NCC(F)(F)F)c3ncn(C)c3n2)cn1
InChIInChI=1S/C12H13F3N8/c1-22-6-17-8-9(16-5-12(13,14)15)20-11(21-10(8)22)19-7-3-18-23(2)4-7/h3-4,6H,5H2,1-2H3,(H2,16,19,20,21)
InChIKeyFXUUPDCUPRYPDI-UHFFFAOYSA-N
XLogP1.81
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine with MolForge

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Related Compounds

ST-1535
CID 9860294
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
N6-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-1-methyl-N4-(1-methyl-1H-imidazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 45275363
1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073538
N-((3R,4R)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073677
N-((3S,4S)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073685
9-Methyl-2-propyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11608581
6-N-butyl-2-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
CID 162645290
2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
CID 162647682

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine?
The IUPAC name of 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine (CID 162669140) is 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine.
What is the SMILES notation for 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine?
The canonical SMILES for 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine is Cn1cc(Nc2nc(NCC(F)(F)F)c3ncn(C)c3n2)cn1.
What is the InChIKey of 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine?
The InChIKey is FXUUPDCUPRYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N8/c1-22-6-17-8-9(16-5-12(13,14)15)20-11(21-10(8)22)19-7-3-18-23(2)4-7/h3-4,6H,5H2,1-2H3,(H2,16,19,20,21).
What are the key properties of 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine?
9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine has a molecular weight of 326.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine is sourced from PubChem (CID 162669140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).