9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine

C14H15IN6S — CID 143429725

IUPAC9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine
SMILESCSc1c(C)cnc(Cn2cnc3c(I)nc(N)nc32)c1C
InChIInChI=1S/C14H15IN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyWVPSNTHCVCBRIT-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.80
Rot. Bonds3

About 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine

9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine (PubChem CID 143429725) has the molecular formula C14H15IN6S and a molecular weight of 426.29 g/mol. Its IUPAC name is 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine.

Molecular Properties

Compound Name9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine
PubChem CID143429725
Molecular FormulaC14H15IN6S
Molecular Weight426.29 g/mol
Exact Mass426.01
IUPAC Name9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine
SMILESCSc1c(C)cnc(Cn2cnc3c(I)nc(N)nc32)c1C
InChIInChI=1S/C14H15IN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyWVPSNTHCVCBRIT-UHFFFAOYSA-N
XLogP2.80
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(4-amino-3,5-dimethyl-2-pyridinyl)methyl]-6-bromopurin-2-amine
CID 163877048
6-bromo-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-2-amine;ethane
CID 143429632
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
CID 56843312
6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 58742158
4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]phenol
CID 142743814
(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methanol
CID 16736348
(2S)-2-amino-5-[[(2R)-3-[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118753017
6-chloro-9-[(4,5,6-trimethyl-3-pyridinyl)methyl]purin-2-amine
CID 89371902
CID 89371651
CID 89371651
2-methyl-9-[(3-methylpyrazin-2-yl)methyl]purin-6-amine
CID 155323723
5-[(6-ethyl-2-methylpurin-9-yl)methyl]-1,3-thiazole
CID 176927390
1-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-3-ethylpyrazolo[5,4-d]pyrimidin-6-amine;ethane
CID 143429675

Frequently Asked Questions

What is the IUPAC name of 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine?
The IUPAC name of 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine (CID 143429725) is 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine.
What is the SMILES notation for 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine?
The canonical SMILES for 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine is CSc1c(C)cnc(Cn2cnc3c(I)nc(N)nc32)c1C.
What is the InChIKey of 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine?
The InChIKey is WVPSNTHCVCBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20).
What are the key properties of 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine?
9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine has a molecular weight of 426.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]-6-iodopurin-2-amine is sourced from PubChem (CID 143429725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).