6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine

C14H18N8 — CID 167781309

IUPAC6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
SMILESCc1nc(C)n(C2CCCN(c3ncnc4nc[nH]c34)C2)n1
InChIInChI=1S/C14H18N8/c1-9-19-10(2)22(20-9)11-4-3-5-21(6-11)14-12-13(16-7-15-12)17-8-18-14/h7-8,11H,3-6H2,1-2H3,(H,15,16,17,18)
InChIKeyNQNOTRLOLKWCCN-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.40
Rot. Bonds2

About 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine

6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine (PubChem CID 167781309) has the molecular formula C14H18N8 and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
PubChem CID167781309
Molecular FormulaC14H18N8
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine
SMILESCc1nc(C)n(C2CCCN(c3ncnc4nc[nH]c34)C2)n1
InChIInChI=1S/C14H18N8/c1-9-19-10(2)22(20-9)11-4-3-5-21(6-11)14-12-13(16-7-15-12)17-8-18-14/h7-8,11H,3-6H2,1-2H3,(H,15,16,17,18)
InChIKeyNQNOTRLOLKWCCN-UHFFFAOYSA-N
XLogP1.40
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]ethanamine
CID 103976832
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
1-[1-(7H-purin-6-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553426
6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
CID 95622987
N-methyl-N-[[1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 146128239
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678
6-(1,4-diazepan-1-yl)-7H-purine
CID 3702788
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine (CID 167781309) is 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine is Cc1nc(C)n(C2CCCN(c3ncnc4nc[nH]c34)C2)n1.
What is the InChIKey of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine?
The InChIKey is NQNOTRLOLKWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8/c1-9-19-10(2)22(20-9)11-4-3-5-21(6-11)14-12-13(16-7-15-12)17-8-18-14/h7-8,11H,3-6H2,1-2H3,(H,15,16,17,18).
What are the key properties of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine?
6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine has a molecular weight of 298.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-7H-purine is sourced from PubChem (CID 167781309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).