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

C25H25N7O3S — CID 142788977

IUPAC3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine
SMILESCOc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(Cc3ccc(S(C)(=O)=O)cc3)C=NC2N)cn1
InChIInChI=1S/C25H25N7O3S/c1-15-31-22(21-23(32-15)30-14-29-21)25(18-6-9-20(35-2)27-13-18)11-17(12-28-24(25)26)10-16-4-7-19(8-5-16)36(3,33)34/h4-9,11-14,24H,10,26H2,1-3H3,(H,29,30,31,32)
InChIKeyOJJLAGUXUFRFTM-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.29
Rot. Bonds6

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

3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine (PubChem CID 142788977) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine
PubChem CID142788977
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine
SMILESCOc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(Cc3ccc(S(C)(=O)=O)cc3)C=NC2N)cn1
InChIInChI=1S/C25H25N7O3S/c1-15-31-22(21-23(32-15)30-14-29-21)25(18-6-9-20(35-2)27-13-18)11-17(12-28-24(25)26)10-16-4-7-19(8-5-16)36(3,33)34/h4-9,11-14,24H,10,26H2,1-3H3,(H,29,30,31,32)
InChIKeyOJJLAGUXUFRFTM-UHFFFAOYSA-N
XLogP2.29
TPSA149.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine (CID 142788977) is 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine is COc1ccc(C2(c3nc(C)nc4nc[nH]c34)C=C(Cc3ccc(S(C)(=O)=O)cc3)C=NC2N)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine?
The InChIKey is OJJLAGUXUFRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-15-31-22(21-23(32-15)30-14-29-21)25(18-6-9-20(35-2)27-13-18)11-17(12-28-24(25)26)10-16-4-7-19(8-5-16)36(3,33)34/h4-9,11-14,24H,10,26H2,1-3H3,(H,29,30,31,32).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine?
3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine has a molecular weight of 503.59 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]-2H-pyridin-2-amine is sourced from PubChem (CID 142788977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).