6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine

C16H16F3N7 — CID 119041060

IUPAC6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCN(Cc3cccnc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H16F3N7/c17-16(18,19)15-23-13-12(21-10-22-13)14(24-15)26-6-4-25(5-7-26)9-11-2-1-3-20-8-11/h1-3,8,10H,4-7,9H2,(H,21,22,23,24)
InChIKeyPSBJUXRZTHTUMR-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.09
Rot. Bonds3

About 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine

6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine (PubChem CID 119041060) has the molecular formula C16H16F3N7 and a molecular weight of 363.35 g/mol. Its IUPAC name is 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine.

Molecular Properties

Compound Name6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
PubChem CID119041060
Molecular FormulaC16H16F3N7
Molecular Weight363.35 g/mol
Exact Mass363.14
IUPAC Name6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
SMILESFC(F)(F)c1nc(N2CCN(Cc3cccnc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H16F3N7/c17-16(18,19)15-23-13-12(21-10-22-13)14(24-15)26-6-4-25(5-7-26)9-11-2-1-3-20-8-11/h1-3,8,10H,4-7,9H2,(H,21,22,23,24)
InChIKeyPSBJUXRZTHTUMR-UHFFFAOYSA-N
XLogP2.09
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 131963286
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545
2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171326651
3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
CID 154878499
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 133290509
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24732998

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine?
The IUPAC name of 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine (CID 119041060) is 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine.
What is the SMILES notation for 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine?
The canonical SMILES for 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine is FC(F)(F)c1nc(N2CCN(Cc3cccnc3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine?
The InChIKey is PSBJUXRZTHTUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7/c17-16(18,19)15-23-13-12(21-10-22-13)14(24-15)26-6-4-25(5-7-26)9-11-2-1-3-20-8-11/h1-3,8,10H,4-7,9H2,(H,21,22,23,24).
What are the key properties of 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine?
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine has a molecular weight of 363.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine is sourced from PubChem (CID 119041060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).