8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine

C17H16BrN5O — CID 18440490

IUPAC8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C17H16BrN5O/c1-2-10-23-15-13(20-16(23)18)14(19)21-17(22-15)24-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,6,9-11H2,(H2,19,21,22)
InChIKeyKVZRGJQYDDJGQS-UHFFFAOYSA-N
MW386.25 g/mol
LogP2.82
Rot. Bonds6

About 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine

8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine (PubChem CID 18440490) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine.

Molecular Properties

Compound Name8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine
PubChem CID18440490
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C17H16BrN5O/c1-2-10-23-15-13(20-16(23)18)14(19)21-17(22-15)24-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,6,9-11H2,(H2,19,21,22)
InChIKeyKVZRGJQYDDJGQS-UHFFFAOYSA-N
XLogP2.82
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-8-bromo-2-methoxypurin-6-amine
CID 11099680
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
CID 18440494
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-(4-piperidin-1-ylbutyl)purin-6-amine
CID 69336278
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
CID 87621115
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine
CID 59160610
2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
CID 138700937

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine?
The IUPAC name of 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine (CID 18440490) is 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine.
What is the SMILES notation for 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine?
The canonical SMILES for 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine is C#CCn1c(Br)nc2c(N)nc(OCCCc3ccccc3)nc21.
What is the InChIKey of 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine?
The InChIKey is KVZRGJQYDDJGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-2-10-23-15-13(20-16(23)18)14(19)21-17(22-15)24-11-6-9-12-7-4-3-5-8-12/h1,3-5,7-8H,6,9-11H2,(H2,19,21,22).
What are the key properties of 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine?
8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine has a molecular weight of 386.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine is sourced from PubChem (CID 18440490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).