8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine

C17H25FN6O — CID 123456780

IUPAC8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine
SMILESCc1ncc2nc(N3CCN(CCF)CC3)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H25FN6O/c1-13-19-12-15-16(20-13)24(14-2-10-25-11-3-14)17(21-15)23-8-6-22(5-4-18)7-9-23/h12,14H,2-11H2,1H3
InChIKeyVNHWDJCLUMIUHZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.58
Rot. Bonds4

About 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine

8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine (PubChem CID 123456780) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine.

Molecular Properties

Compound Name8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine
PubChem CID123456780
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine
SMILESCc1ncc2nc(N3CCN(CCF)CC3)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H25FN6O/c1-13-19-12-15-16(20-13)24(14-2-10-25-11-3-14)17(21-15)23-8-6-22(5-4-18)7-9-23/h12,14H,2-11H2,1H3
InChIKeyVNHWDJCLUMIUHZ-UHFFFAOYSA-N
XLogP1.58
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Purin-9-ylheptan-1-ol
CID 156697628
3-Purin-9-ylnonan-1-ol
CID 156697631
2-[(4-methylpiperazin-1-yl)methyl]-7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97467462
N-methyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]-1-pyrimidin-5-ylmethanamine
CID 118746362
4-[3-[6-(4-Ethylpiperazin-1-yl)purin-9-yl]propyl]morpholine
CID 155522765
9-[3-(4-Ethylpiperazin-1-yl)propyl]purine
CID 155536050
4-[9-[3-(4-Ethylpiperazin-1-yl)propyl]purin-6-yl]morpholine
CID 155557699
3-Purin-9-yloctan-1-ol
CID 164608909
Purine, 9-methyl-2-piperidino-
CID 20781954
9-(Methoxymethyl)purine
CID 102219133
Purine, 8-ethoxy-9-methyl-
CID 171383894
Purine, 9-methyl-8-piperidino-
CID 171383960

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine?
The IUPAC name of 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine (CID 123456780) is 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine.
What is the SMILES notation for 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine?
The canonical SMILES for 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine is Cc1ncc2nc(N3CCN(CCF)CC3)n(C3CCOCC3)c2n1.
What is the InChIKey of 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine?
The InChIKey is VNHWDJCLUMIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-13-19-12-15-16(20-13)24(14-2-10-25-11-3-14)17(21-15)23-8-6-22(5-4-18)7-9-23/h12,14H,2-11H2,1H3.
What are the key properties of 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine?
8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine has a molecular weight of 348.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-(oxan-4-yl)purine is sourced from PubChem (CID 123456780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).