2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane

C20H24ClN5OS — CID 143496328

IUPAC2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
SMILESC#CCCCn1c(Sc2cc(OC)ccc2C)nc2c(N)nc(Cl)nc21.CC
InChIInChI=1S/C18H18ClN5OS.C2H6/c1-4-5-6-9-24-16-14(15(20)22-17(19)23-16)21-18(24)26-13-10-12(25-3)8-7-11(13)2;1-2/h1,7-8,10H,5-6,9H2,2-3H3,(H2,20,22,23);1-2H3
InChIKeyHFAXYRYGMXOHED-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.97
Rot. Bonds6

About 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane

2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane (PubChem CID 143496328) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane.

Molecular Properties

Compound Name2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
PubChem CID143496328
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
SMILESC#CCCCn1c(Sc2cc(OC)ccc2C)nc2c(N)nc(Cl)nc21.CC
InChIInChI=1S/C18H18ClN5OS.C2H6/c1-4-5-6-9-24-16-14(15(20)22-17(19)23-16)21-18(24)26-13-10-12(25-3)8-7-11(13)2;1-2/h1,7-8,10H,5-6,9H2,2-3H3,(H2,20,22,23);1-2H3
InChIKeyHFAXYRYGMXOHED-UHFFFAOYSA-N
XLogP4.97
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727
2-[2-(3-aminopropyl)-5-methoxyphenyl]sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 89243854
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
9-(3-aminopropyl)-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-6-amine
CID 16737864
ethane;2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 145479860
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
N-hydroxy-5-[8-(5-methoxy-2-methylphenyl)sulfanyl-6-(methylamino)purin-9-yl]pentanamide
CID 145477728
2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
CID 25071179
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
4-[6-amino-8-[(2,5-dimethoxyphenyl)methyl]-2-methylpurin-9-yl]butanenitrile
CID 46907556
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane?
The IUPAC name of 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane (CID 143496328) is 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane.
What is the SMILES notation for 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane?
The canonical SMILES for 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane is C#CCCCn1c(Sc2cc(OC)ccc2C)nc2c(N)nc(Cl)nc21.CC.
What is the InChIKey of 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane?
The InChIKey is HFAXYRYGMXOHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS.C2H6/c1-4-5-6-9-24-16-14(15(20)22-17(19)23-16)21-18(24)26-13-10-12(25-3)8-7-11(13)2;1-2/h1,7-8,10H,5-6,9H2,2-3H3,(H2,20,22,23);1-2H3.
What are the key properties of 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane?
2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane has a molecular weight of 417.97 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane is sourced from PubChem (CID 143496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).