6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine

C18H25N9 — CID 45196726

IUPAC6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine
SMILESc1nc(N2CCCC(Cn3cc(CN4CCCC4)nn3)C2)c2[nH]cnc2n1
InChIInChI=1S/C18H25N9/c1-2-6-25(5-1)10-15-11-27(24-23-15)9-14-4-3-7-26(8-14)18-16-17(20-12-19-16)21-13-22-18/h11-14H,1-10H2,(H,19,20,21,22)
InChIKeyOWHPEGJLKSGAMH-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.46
Rot. Bonds5

About 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine

6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine (PubChem CID 45196726) has the molecular formula C18H25N9 and a molecular weight of 367.46 g/mol. Its IUPAC name is 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine
PubChem CID45196726
Molecular FormulaC18H25N9
Molecular Weight367.46 g/mol
Exact Mass367.22
IUPAC Name6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine
SMILESc1nc(N2CCCC(Cn3cc(CN4CCCC4)nn3)C2)c2[nH]cnc2n1
InChIInChI=1S/C18H25N9/c1-2-6-25(5-1)10-15-11-27(24-23-15)9-14-4-3-7-26(8-14)18-16-17(20-12-19-16)21-13-22-18/h11-14H,1-10H2,(H,19,20,21,22)
InChIKeyOWHPEGJLKSGAMH-UHFFFAOYSA-N
XLogP1.46
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[(3R)-1-(7H-purin-6-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 95215759
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
1-[[1-[(1-pyrazin-2-ylpiperidin-3-yl)methyl]triazol-4-yl]methyl]-1,4-diazepane
CID 45191798
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
6-[(3S)-3-ethylsulfanylazepan-1-yl]-7H-purine
CID 95622987
N-methyl-3-[1-(7H-purin-6-yl)piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 72853686
N-methyl-N-[[1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 146128239
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
N-methyl-1-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97212210
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine?
The IUPAC name of 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine (CID 45196726) is 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine.
What is the SMILES notation for 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine?
The canonical SMILES for 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine is c1nc(N2CCCC(Cn3cc(CN4CCCC4)nn3)C2)c2[nH]cnc2n1.
What is the InChIKey of 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine?
The InChIKey is OWHPEGJLKSGAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9/c1-2-6-25(5-1)10-15-11-27(24-23-15)9-14-4-3-7-26(8-14)18-16-17(20-12-19-16)21-13-22-18/h11-14H,1-10H2,(H,19,20,21,22).
What are the key properties of 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine?
6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine has a molecular weight of 367.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]-7H-purine is sourced from PubChem (CID 45196726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).