9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

C19H25IN6OS — CID 11556271

IUPAC9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCCC(C)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C19H25IN6OS/c1-4-12(2)22-8-5-9-26-18-16(17(21)23-11-24-18)25-19(26)28-15-10-13(27-3)6-7-14(15)20/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H2,21,23,24)
InChIKeyKSNCNMVOGISZFZ-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.95
Rot. Bonds9

About 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine

9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (PubChem CID 11556271) has the molecular formula C19H25IN6OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
PubChem CID11556271
Molecular FormulaC19H25IN6OS
Molecular Weight512.42 g/mol
Exact Mass512.09
IUPAC Name9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
SMILESCCC(C)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIInChI=1S/C19H25IN6OS/c1-4-12(2)22-8-5-9-26-18-16(17(21)23-11-24-18)25-19(26)28-15-10-13(27-3)6-7-14(15)20/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H2,21,23,24)
InChIKeyKSNCNMVOGISZFZ-UHFFFAOYSA-N
XLogP3.95
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine (CID 11556271) is 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is CCC(C)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21.
What is the InChIKey of 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is KSNCNMVOGISZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN6OS/c1-4-12(2)22-8-5-9-26-18-16(17(21)23-11-24-18)25-19(26)28-15-10-13(27-3)6-7-14(15)20/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H2,21,23,24).
What are the key properties of 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine?
9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 512.42 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(butan-2-ylamino)propyl]-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 11556271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).