8-pyren-1-yl-7H-purin-6-amine

C21H13N5 — CID 16732486

IUPAC8-pyren-1-yl-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccc4ccc5cccc6ccc3c4c56)[nH]c12
InChIInChI=1S/C21H13N5/c22-19-18-21(24-10-23-19)26-20(25-18)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-10H,(H3,22,23,24,25,26)
InChIKeyRWHTZDJSDGZVIL-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.50
Rot. Bonds1

About 8-pyren-1-yl-7H-purin-6-amine

8-pyren-1-yl-7H-purin-6-amine (PubChem CID 16732486) has the molecular formula C21H13N5 and a molecular weight of 335.37 g/mol. Its IUPAC name is 8-pyren-1-yl-7H-purin-6-amine.

Molecular Properties

Compound Name8-pyren-1-yl-7H-purin-6-amine
PubChem CID16732486
Molecular FormulaC21H13N5
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Name8-pyren-1-yl-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccc4ccc5cccc6ccc3c4c56)[nH]c12
InChIInChI=1S/C21H13N5/c22-19-18-21(24-10-23-19)26-20(25-18)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-10H,(H3,22,23,24,25,26)
InChIKeyRWHTZDJSDGZVIL-UHFFFAOYSA-N
XLogP4.50
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-quinolin-8-yl-7H-purin-6-amine
CID 114608195
8-quinolin-4-yl-7H-purin-6-amine
CID 114608196
8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
CID 114607833
8-(2-amino-5-chlorophenyl)-7H-purin-6-amine
CID 114607883
8-quinolin-2-yl-7H-purin-6-amine
CID 114608266
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201
2-(6-amino-7H-purin-8-yl)-5-bromophenol
CID 137003589
8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608409
6-pyren-1-yl-1H-1,3,5-triazine-2,4-dione
CID 88891773
6-(6-amino-7H-purin-8-yl)-1H-pyridin-2-one
CID 114040234
8-(2-bromofuran-3-yl)-7H-purin-6-amine
CID 106854955
8-(3-iodophenyl)-7H-purin-6-amine
CID 114608191

Frequently Asked Questions

What is the IUPAC name of 8-pyren-1-yl-7H-purin-6-amine?
The IUPAC name of 8-pyren-1-yl-7H-purin-6-amine (CID 16732486) is 8-pyren-1-yl-7H-purin-6-amine.
What is the SMILES notation for 8-pyren-1-yl-7H-purin-6-amine?
The canonical SMILES for 8-pyren-1-yl-7H-purin-6-amine is Nc1ncnc2nc(-c3ccc4ccc5cccc6ccc3c4c56)[nH]c12.
What is the InChIKey of 8-pyren-1-yl-7H-purin-6-amine?
The InChIKey is RWHTZDJSDGZVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5/c22-19-18-21(24-10-23-19)26-20(25-18)15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-10H,(H3,22,23,24,25,26).
What are the key properties of 8-pyren-1-yl-7H-purin-6-amine?
8-pyren-1-yl-7H-purin-6-amine has a molecular weight of 335.37 g/mol, XLogP of 4.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyren-1-yl-7H-purin-6-amine is sourced from PubChem (CID 16732486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).