6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine

C14H14BrClN6O3 — CID 89338096

IUPAC6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine
SMILESCOc1nc(Cn2cnc3c(Br)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C14H14BrClN6O3/c1-23-9-7(16)6(19-13(25-3)10(9)24-2)4-22-5-18-8-11(15)20-14(17)21-12(8)22/h5H,4H2,1-3H3,(H2,17,20,21)
InChIKeySXUPPMJLZPXIDZ-UHFFFAOYSA-N
MW429.66 g/mol
LogP2.29
Rot. Bonds5

About 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine

6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine (PubChem CID 89338096) has the molecular formula C14H14BrClN6O3 and a molecular weight of 429.66 g/mol. Its IUPAC name is 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine
PubChem CID89338096
Molecular FormulaC14H14BrClN6O3
Molecular Weight429.66 g/mol
Exact Mass428.00
IUPAC Name6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine
SMILESCOc1nc(Cn2cnc3c(Br)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C14H14BrClN6O3/c1-23-9-7(16)6(19-13(25-3)10(9)24-2)4-22-5-18-8-11(15)20-14(17)21-12(8)22/h5H,4H2,1-3H3,(H2,17,20,21)
InChIKeySXUPPMJLZPXIDZ-UHFFFAOYSA-N
XLogP2.29
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine?
The IUPAC name of 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine (CID 89338096) is 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine.
What is the SMILES notation for 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine?
The canonical SMILES for 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine is COc1nc(Cn2cnc3c(Br)nc(N)nc32)c(Cl)c(OC)c1OC.
What is the InChIKey of 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine?
The InChIKey is SXUPPMJLZPXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN6O3/c1-23-9-7(16)6(19-13(25-3)10(9)24-2)4-22-5-18-8-11(15)20-14(17)21-12(8)22/h5H,4H2,1-3H3,(H2,17,20,21).
What are the key properties of 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine?
6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine has a molecular weight of 429.66 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine is sourced from PubChem (CID 89338096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).