4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane

C14H16F3N5O2 — CID 138999119

IUPAC4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESFC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)12-20-10-9(18-8-19-10)11(21-12)22-3-5-24-13(6-22)2-1-4-23-7-13/h8H,1-7H2,(H,18,19,20,21)
InChIKeyXDASNEPZZKLRPQ-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.76
Rot. Bonds1

About 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane

4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 138999119) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID138999119
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESFC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1
InChIInChI=1S/C14H16F3N5O2/c15-14(16,17)12-20-10-9(18-8-19-10)11(21-12)22-3-5-24-13(6-22)2-1-4-23-7-13/h8H,1-7H2,(H,18,19,20,21)
InChIKeyXDASNEPZZKLRPQ-UHFFFAOYSA-N
XLogP1.76
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 138992024
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-7H-purin-2-amine
CID 97274714
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119049699
6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 131963286
6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 119049633
6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167984508
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119041060
6-(2-propylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167822538
2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
CID 128728141
N-(3,4-dihydro-1H-isochromen-6-ylmethyl)-6-(2-oxa-8-azaspiro[5.5]undecan-8-yl)-7H-purin-2-amine
CID 166399305
1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 167877508

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane (CID 138999119) is 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane is FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1.
What is the InChIKey of 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is XDASNEPZZKLRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c15-14(16,17)12-20-10-9(18-8-19-10)11(21-12)22-3-5-24-13(6-22)2-1-4-23-7-13/h8H,1-7H2,(H,18,19,20,21).
What are the key properties of 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane?
4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 343.31 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 138999119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).