N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine

C18H26N8 — CID 72842659

IUPACN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESCC(C)Cn1cncc1CNC1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C18H26N8/c1-13(2)9-26-12-19-7-15(26)8-20-14-3-5-25(6-4-14)18-16-17(22-10-21-16)23-11-24-18/h7,10-14,20H,3-6,8-9H2,1-2H3,(H,21,22,23,24)
InChIKeyHOKXXMVWOFJQNV-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.96
Rot. Bonds6

About N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine

N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine (PubChem CID 72842659) has the molecular formula C18H26N8 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine
PubChem CID72842659
Molecular FormulaC18H26N8
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC NameN-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine
SMILESCC(C)Cn1cncc1CNC1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C18H26N8/c1-13(2)9-26-12-19-7-15(26)8-20-14-3-5-25(6-4-14)18-16-17(22-10-21-16)23-11-24-18/h7,10-14,20H,3-6,8-9H2,1-2H3,(H,21,22,23,24)
InChIKeyHOKXXMVWOFJQNV-UHFFFAOYSA-N
XLogP1.96
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The IUPAC name of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine (CID 72842659) is N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine is CC(C)Cn1cncc1CNC1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine?
The InChIKey is HOKXXMVWOFJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8/c1-13(2)9-26-12-19-7-15(26)8-20-14-3-5-25(6-4-14)18-16-17(22-10-21-16)23-11-24-18/h7,10-14,20H,3-6,8-9H2,1-2H3,(H,21,22,23,24).
What are the key properties of N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine?
N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine has a molecular weight of 354.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1-(7H-purin-6-yl)piperidin-4-amine is sourced from PubChem (CID 72842659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).