[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol

C25H23N7O4S — CID 59548461

IUPAC[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol
SMILESCOc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C25H23N7O4S/c1-14-30-21(22-25(31-14)29-13-28-22)19-10-16(23(33)15-4-7-18(8-5-15)37(3,34)35)11-27-24(19)32-17-6-9-20(36-2)26-12-17/h4-13,23,33H,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyHPUFFDHHEYDWAS-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.36
Rot. Bonds7

About [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol

[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol (PubChem CID 59548461) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol.

Molecular Properties

Compound Name[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol
PubChem CID59548461
Molecular FormulaC25H23N7O4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol
SMILESCOc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C25H23N7O4S/c1-14-30-21(22-25(31-14)29-13-28-22)19-10-16(23(33)15-4-7-18(8-5-15)37(3,34)35)11-27-24(19)32-17-6-9-20(36-2)26-12-17/h4-13,23,33H,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyHPUFFDHHEYDWAS-UHFFFAOYSA-N
XLogP3.36
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol?
The IUPAC name of [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol (CID 59548461) is [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol.
What is the SMILES notation for [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol?
The canonical SMILES for [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol is COc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol?
The InChIKey is HPUFFDHHEYDWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4S/c1-14-30-21(22-25(31-14)29-13-28-22)19-10-16(23(33)15-4-7-18(8-5-15)37(3,34)35)11-27-24(19)32-17-6-9-20(36-2)26-12-17/h4-13,23,33H,1-3H3,(H,27,32)(H,28,29,30,31).
What are the key properties of [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol?
[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol has a molecular weight of 517.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]-(4-methylsulfonylphenyl)methanol is sourced from PubChem (CID 59548461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).