8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine

C17H16ClN5O2S — CID 158391278

IUPAC8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2C)nc2c(N)ncnc21
InChIInChI=1S/C17H16ClN5O2S/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)26(24,25)13-7-6-12(18)9-11(13)2/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
InChIKeyMFPKEKQERYLLRJ-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.62
Rot. Bonds5

About 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine

8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine (PubChem CID 158391278) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine
PubChem CID158391278
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2C)nc2c(N)ncnc21
InChIInChI=1S/C17H16ClN5O2S/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)26(24,25)13-7-6-12(18)9-11(13)2/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21)
InChIKeyMFPKEKQERYLLRJ-UHFFFAOYSA-N
XLogP2.62
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.62
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-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
CID 2212444
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
9-pent-4-ynylpurin-6-amine
CID 91098853
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 11850631
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-pent-4-ynylpurin-6-amine
CID 11677337
6-amino-9-benzylpurine-8-sulfonate
CID 3633533
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
2-chloro-8-(5-methoxy-2-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine;ethane
CID 143496328
1-[3-(2,4-dichlorophenyl)sulfonylpropyl]-2-(2-methoxyethyl)-7-methylimidazo[4,5-c]pyridin-4-amine
CID 69193206
8-bromo-9-butylpurin-6-amine
CID 11608719
6-chloro-9-pent-4-ynylpurin-2-amine
CID 125495382
N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 66562590

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine (CID 158391278) is 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(S(=O)(=O)c2ccc(Cl)cc2C)nc2c(N)ncnc21.
What is the InChIKey of 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is MFPKEKQERYLLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-3-4-5-8-23-16-14(15(19)20-10-21-16)22-17(23)26(24,25)13-7-6-12(18)9-11(13)2/h1,6-7,9-10H,4-5,8H2,2H3,(H2,19,20,21).
What are the key properties of 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine?
8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 389.87 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 158391278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).