N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine

C21H24N6 — CID 43817507

IUPACN-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(Cn2nnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)cc1
InChIInChI=1S/C21H24N6/c1-2-4-14(5-3-1)12-27-20-18(25-26-27)19(22-13-23-20)24-21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17H,6-12H2,(H,22,23,24)
InChIKeyOCPUOXRXXFESPN-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.65
Rot. Bonds4

About N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine

N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 43817507) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID43817507
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC NameN-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(Cn2nnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)cc1
InChIInChI=1S/C21H24N6/c1-2-4-14(5-3-1)12-27-20-18(25-26-27)19(22-13-23-20)24-21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17H,6-12H2,(H,22,23,24)
InChIKeyOCPUOXRXXFESPN-UHFFFAOYSA-N
XLogP3.65
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine (CID 43817507) is N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine is c1ccc(Cn2nnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)cc1.
What is the InChIKey of N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is OCPUOXRXXFESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-2-4-14(5-3-1)12-27-20-18(25-26-27)19(22-13-23-20)24-21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17H,6-12H2,(H,22,23,24).
What are the key properties of N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine?
N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 360.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 43817507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).