N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine

C16H18F3N9 — CID 119041152

IUPACN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine
SMILESFC(F)(F)c1nc(NCCN2CCN(c3ncccn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H18F3N9/c17-16(18,19)14-25-12(11-13(26-14)24-10-23-11)20-4-5-27-6-8-28(9-7-27)15-21-2-1-3-22-15/h1-3,10H,4-9H2,(H2,20,23,24,25,26)
InChIKeyXVZRLYYTSUESDA-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.40
Rot. Bonds5

About N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine (PubChem CID 119041152) has the molecular formula C16H18F3N9 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine
PubChem CID119041152
Molecular FormulaC16H18F3N9
Molecular Weight393.38 g/mol
Exact Mass393.16
IUPAC NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine
SMILESFC(F)(F)c1nc(NCCN2CCN(c3ncccn3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H18F3N9/c17-16(18,19)14-25-12(11-13(26-14)24-10-23-11)20-4-5-27-6-8-28(9-7-27)15-21-2-1-3-22-15/h1-3,10H,4-9H2,(H2,20,23,24,25,26)
InChIKeyXVZRLYYTSUESDA-UHFFFAOYSA-N
XLogP1.40
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N2-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N4-(1-methyl-1H-imidazol-4-yl)pteridine-2,4-diamine
CID 68254533
9-propan-2-yl-2-N,6-N-di(pyrimidin-5-yl)purine-2,6-diamine
CID 71518533
2-N-(6-methylpyrazin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162650803
2-N-(4-methylpyrimidin-2-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162658372
N-(3-imidazol-1-ylpropyl)-7H-purin-6-amine
CID 4639586
8-(Trifluoromethyl)-9H-purin-2-amine
CID 352873
2-chloro-9-propan-2-yl-N-pyrimidin-2-ylpurin-6-amine
CID 71517518
2-N-pyrazin-2-yl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162669374
2-N-pyrimidin-4-yl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 162674423
8-(trifluoromethyl)-7H-purine
CID 350695
9H-Purine, 9-methyl-2-(4-(2-pyrimidinyl)-1-piperazinyl)-
CID 212786
9H-Purine, 2-(4-(2-pyrimidinyl)-1-piperazinyl)-, hydrate
CID 3057802

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine (CID 119041152) is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine.
What is the SMILES notation for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The canonical SMILES for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine is FC(F)(F)c1nc(NCCN2CCN(c3ncccn3)CC2)c2[nH]cnc2n1.
What is the InChIKey of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine?
The InChIKey is XVZRLYYTSUESDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N9/c17-16(18,19)14-25-12(11-13(26-14)24-10-23-11)20-4-5-27-6-8-28(9-7-27)15-21-2-1-3-22-15/h1-3,10H,4-9H2,(H2,20,23,24,25,26).
What are the key properties of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine?
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine has a molecular weight of 393.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)-7H-purin-6-amine is sourced from PubChem (CID 119041152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).