9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine

C18H13BrClN5 — CID 5271931

IUPAC9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine
SMILESClc1nc(Nc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H13BrClN5/c19-13-6-8-14(9-7-13)22-16-15-17(24-18(20)23-16)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23,24)
InChIKeyAPIJONXWMATUSY-UHFFFAOYSA-N
MW414.69 g/mol
LogP5.03
Rot. Bonds4

About 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine

9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine (PubChem CID 5271931) has the molecular formula C18H13BrClN5 and a molecular weight of 414.69 g/mol. Its IUPAC name is 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine
PubChem CID5271931
Molecular FormulaC18H13BrClN5
Molecular Weight414.69 g/mol
Exact Mass413.00
IUPAC Name9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine
SMILESClc1nc(Nc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C18H13BrClN5/c19-13-6-8-14(9-7-13)22-16-15-17(24-18(20)23-16)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23,24)
InChIKeyAPIJONXWMATUSY-UHFFFAOYSA-N
XLogP5.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine?
The IUPAC name of 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine (CID 5271931) is 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine.
What is the SMILES notation for 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine?
The canonical SMILES for 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine is Clc1nc(Nc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine?
The InChIKey is APIJONXWMATUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5/c19-13-6-8-14(9-7-13)22-16-15-17(24-18(20)23-16)25(11-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,23,24).
What are the key properties of 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine?
9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine has a molecular weight of 414.69 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(4-bromophenyl)-2-chloropurin-6-amine is sourced from PubChem (CID 5271931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).