8-bromo-9-pent-3-ynylpurin-6-amine

C10H10BrN5 — CID 143496322

IUPAC8-bromo-9-pent-3-ynylpurin-6-amine
SMILESCC#CCCn1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h6H,4-5H2,1H3,(H2,12,13,14)
InChIKeyMTRMQRRDYXFEAB-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.58
Rot. Bonds2

About 8-bromo-9-pent-3-ynylpurin-6-amine

8-bromo-9-pent-3-ynylpurin-6-amine (PubChem CID 143496322) has the molecular formula C10H10BrN5 and a molecular weight of 280.13 g/mol. Its IUPAC name is 8-bromo-9-pent-3-ynylpurin-6-amine.

Molecular Properties

Compound Name8-bromo-9-pent-3-ynylpurin-6-amine
PubChem CID143496322
Molecular FormulaC10H10BrN5
Molecular Weight280.13 g/mol
Exact Mass279.01
IUPAC Name8-bromo-9-pent-3-ynylpurin-6-amine
SMILESCC#CCCn1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h6H,4-5H2,1H3,(H2,12,13,14)
InChIKeyMTRMQRRDYXFEAB-UHFFFAOYSA-N
XLogP1.58
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-9-propylpurin-6-amine
CID 11849871
8-bromo-9-butylpurin-6-amine
CID 11608719
8-bromo-9-methylpurin-6-amine
CID 822296
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
CID 170551577
2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
CID 71324086
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
CID 11113211
CID 11113211
9-[2-(2,2-dimethylpropylamino)ethyl]-8-methylpurin-6-amine
CID 142463295
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 69291177
cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
CID 59186889

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-pent-3-ynylpurin-6-amine?
The IUPAC name of 8-bromo-9-pent-3-ynylpurin-6-amine (CID 143496322) is 8-bromo-9-pent-3-ynylpurin-6-amine.
What is the SMILES notation for 8-bromo-9-pent-3-ynylpurin-6-amine?
The canonical SMILES for 8-bromo-9-pent-3-ynylpurin-6-amine is CC#CCCn1c(Br)nc2c(N)ncnc21.
What is the InChIKey of 8-bromo-9-pent-3-ynylpurin-6-amine?
The InChIKey is MTRMQRRDYXFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h6H,4-5H2,1H3,(H2,12,13,14).
What are the key properties of 8-bromo-9-pent-3-ynylpurin-6-amine?
8-bromo-9-pent-3-ynylpurin-6-amine has a molecular weight of 280.13 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-pent-3-ynylpurin-6-amine is sourced from PubChem (CID 143496322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).