N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine

C22H19ClN8 — CID 56683479

IUPACN-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
SMILESClc1nc(NCc2ccccc2)c2ncn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIInChI=1S/C22H19ClN8/c23-22-26-20(24-11-16-7-3-1-4-8-16)19-21(27-22)30(15-25-19)13-18-14-31(29-28-18)12-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2,(H,24,26,27)
InChIKeyUQFNBEUOQDWWSB-UHFFFAOYSA-N
MW430.90 g/mol
LogP3.78
Rot. Bonds7

About N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine

N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine (PubChem CID 56683479) has the molecular formula C22H19ClN8 and a molecular weight of 430.90 g/mol. Its IUPAC name is N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
PubChem CID56683479
Molecular FormulaC22H19ClN8
Molecular Weight430.90 g/mol
Exact Mass430.14
IUPAC NameN-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
SMILESClc1nc(NCc2ccccc2)c2ncn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIInChI=1S/C22H19ClN8/c23-22-26-20(24-11-16-7-3-1-4-8-16)19-21(27-22)30(15-25-19)13-18-14-31(29-28-18)12-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2,(H,24,26,27)
InChIKeyUQFNBEUOQDWWSB-UHFFFAOYSA-N
XLogP3.78
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine?
The IUPAC name of N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine (CID 56683479) is N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine.
What is the SMILES notation for N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine?
The canonical SMILES for N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine is Clc1nc(NCc2ccccc2)c2ncn(Cc3cn(Cc4ccccc4)nn3)c2n1.
What is the InChIKey of N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine?
The InChIKey is UQFNBEUOQDWWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8/c23-22-26-20(24-11-16-7-3-1-4-8-16)19-21(27-22)30(15-25-19)13-18-14-31(29-28-18)12-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2,(H,24,26,27).
What are the key properties of N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine?
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine has a molecular weight of 430.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine is sourced from PubChem (CID 56683479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).