8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine

C17H22BrN7O2 — CID 166713874

IUPAC8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(Br)n(Cc3cccnc3OCCCNC)c2n1
InChIInChI=1S/C17H22BrN7O2/c1-3-26-17-23-13(19)12-14(24-17)25(16(18)22-12)10-11-6-4-8-21-15(11)27-9-5-7-20-2/h4,6,8,20H,3,5,7,9-10H2,1-2H3,(H2,19,23,24)
InChIKeyYBMWAMSJMHINNK-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.00
Rot. Bonds9

About 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine

8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine (PubChem CID 166713874) has the molecular formula C17H22BrN7O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine.

Molecular Properties

Compound Name8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine
PubChem CID166713874
Molecular FormulaC17H22BrN7O2
Molecular Weight436.31 g/mol
Exact Mass435.10
IUPAC Name8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine
SMILESCCOc1nc(N)c2nc(Br)n(Cc3cccnc3OCCCNC)c2n1
InChIInChI=1S/C17H22BrN7O2/c1-3-26-17-23-13(19)12-14(24-17)25(16(18)22-12)10-11-6-4-8-21-15(11)27-9-5-7-20-2/h4,6,8,20H,3,5,7,9-10H2,1-2H3,(H2,19,23,24)
InChIKeyYBMWAMSJMHINNK-UHFFFAOYSA-N
XLogP2.00
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
CID 138700937
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine
CID 69337041
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991
N-methyl-1-(2-pentoxy-3-pyridinyl)methanamine
CID 62292620
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
CID 143428565
N-methyl-1-[2-(4-methylpentoxy)-3-pyridinyl]methanamine
CID 62292560
9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
2-butoxy-9-[(2,6-difluorophenyl)methyl]-8-methylpurin-6-amine
CID 68855168
N-methyl-2-[(3-methyl-2-pyridinyl)oxy]ethanamine
CID 62348489
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine?
The IUPAC name of 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine (CID 166713874) is 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine.
What is the SMILES notation for 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine?
The canonical SMILES for 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine is CCOc1nc(N)c2nc(Br)n(Cc3cccnc3OCCCNC)c2n1.
What is the InChIKey of 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine?
The InChIKey is YBMWAMSJMHINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN7O2/c1-3-26-17-23-13(19)12-14(24-17)25(16(18)22-12)10-11-6-4-8-21-15(11)27-9-5-7-20-2/h4,6,8,20H,3,5,7,9-10H2,1-2H3,(H2,19,23,24).
What are the key properties of 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine?
8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine has a molecular weight of 436.31 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-ethoxy-9-[[2-[3-(methylamino)propoxy]-3-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 166713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).