N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine

C23H18ClN5 — CID 141230720

IUPACN-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
SMILESClc1nc(N(Cc2ccccc2)Cc2cccc3ccccc23)c2[nH]cnc2n1
InChIInChI=1S/C23H18ClN5/c24-23-27-21-20(25-15-26-21)22(28-23)29(13-16-7-2-1-3-8-16)14-18-11-6-10-17-9-4-5-12-19(17)18/h1-12,15H,13-14H2,(H,25,26,27,28)
InChIKeyQVWYPSTUXXSNBR-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.37
Rot. Bonds5

About N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine

N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine (PubChem CID 141230720) has the molecular formula C23H18ClN5 and a molecular weight of 399.89 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
PubChem CID141230720
Molecular FormulaC23H18ClN5
Molecular Weight399.89 g/mol
Exact Mass399.13
IUPAC NameN-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
SMILESClc1nc(N(Cc2ccccc2)Cc2cccc3ccccc23)c2[nH]cnc2n1
InChIInChI=1S/C23H18ClN5/c24-23-27-21-20(25-15-26-21)22(28-23)29(13-16-7-2-1-3-8-16)14-18-11-6-10-17-9-4-5-12-19(17)18/h1-12,15H,13-14H2,(H,25,26,27,28)
InChIKeyQVWYPSTUXXSNBR-UHFFFAOYSA-N
XLogP5.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
CID 1115257
2-[(2-amino-7H-purin-6-yl)-benzylamino]ethanol
CID 114784943
2-chloro-N-methyl-N-(pyridin-2-ylmethyl)-7H-purin-6-amine
CID 113453067
2-chloro-N-ethyl-N-(furan-2-ylmethyl)-7H-purin-6-amine
CID 104787205
6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
CID 118420609
6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 118420739
N'-benzyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 61013592
6-N-benzyl-6-N-propan-2-yl-7H-purine-2,6-diamine
CID 114783307
2-chloro-N-propyl-N-(2,2,2-trifluoroethyl)-7H-purin-6-amine
CID 104787282
N,N'-dibenzyl-N,N'-bis(naphthalen-1-ylmethyl)but-2-ene-1,4-diamine
CID 72747626
2-chloro-N-ethyl-N-propan-2-yl-7H-purin-6-amine
CID 104787141

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine?
The IUPAC name of N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine (CID 141230720) is N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine is Clc1nc(N(Cc2ccccc2)Cc2cccc3ccccc23)c2[nH]cnc2n1.
What is the InChIKey of N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine?
The InChIKey is QVWYPSTUXXSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5/c24-23-27-21-20(25-15-26-21)22(28-23)29(13-16-7-2-1-3-8-16)14-18-11-6-10-17-9-4-5-12-19(17)18/h1-12,15H,13-14H2,(H,25,26,27,28).
What are the key properties of N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine?
N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine has a molecular weight of 399.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 141230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).