5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine

C24H23N8O2S+ — CID 123147194

IUPAC5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
SMILESCc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H22N8O2S/c1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31)/p+1
InChIKeyQMCVXAYOLMUJCG-UHFFFAOYSA-O
MW487.57 g/mol
LogP2.86
Rot. Bonds6

About 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine

5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine (PubChem CID 123147194) has the molecular formula C24H23N8O2S+ and a molecular weight of 487.57 g/mol. Its IUPAC name is 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
PubChem CID123147194
Molecular FormulaC24H23N8O2S+
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine
SMILESCc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H22N8O2S/c1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31)/p+1
InChIKeyQMCVXAYOLMUJCG-UHFFFAOYSA-O
XLogP2.86
TPSA153.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The IUPAC name of 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine (CID 123147194) is 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine.
What is the SMILES notation for 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The canonical SMILES for 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine is Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
The InChIKey is QMCVXAYOLMUJCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N8O2S/c1-14-30-21(22-24(31-14)29-13-28-22)19-10-16(9-15-3-6-18(7-4-15)35(2,33)34)11-27-23(19)32-17-5-8-20(25)26-12-17/h3-8,10-13H,9H2,1-2H3,(H2,25,26)(H,27,32)(H,28,29,30,31)/p+1.
What are the key properties of 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine?
5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine has a molecular weight of 487.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(2-methyl-7H-purin-9-ium-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]pyridine-2,5-diamine is sourced from PubChem (CID 123147194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).