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

C13H12ClIN6 — CID 11407335

IUPAC6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C13H12ClIN6/c1-6-3-17-8(7(2)9(6)15)4-21-5-18-10-11(14)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
InChIKeyCQDQVQZAUBBHPH-UHFFFAOYSA-N
MW414.64 g/mol
LogP2.73
Rot. Bonds2

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

6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine (PubChem CID 11407335) has the molecular formula C13H12ClIN6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
PubChem CID11407335
Molecular FormulaC13H12ClIN6
Molecular Weight414.64 g/mol
Exact Mass413.99
IUPAC Name6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
SMILESCc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1I
InChIInChI=1S/C13H12ClIN6/c1-6-3-17-8(7(2)9(6)15)4-21-5-18-10-11(14)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20)
InChIKeyCQDQVQZAUBBHPH-UHFFFAOYSA-N
XLogP2.73
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine (CID 11407335) is 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine is Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1I.
What is the InChIKey of 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The InChIKey is CQDQVQZAUBBHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN6/c1-6-3-17-8(7(2)9(6)15)4-21-5-18-10-11(14)19-13(16)20-12(10)21/h3,5H,4H2,1-2H3,(H2,16,19,20).
What are the key properties of 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine has a molecular weight of 414.64 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-iodo-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine is sourced from PubChem (CID 11407335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).