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

C25H23N7O3S — CID 46932873

IUPACN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C25H23N7O3S/c1-15-30-22(23-25(31-15)29-14-28-23)20-11-17(10-16-4-7-19(8-5-16)36(3,33)34)12-27-24(20)32-18-6-9-21(35-2)26-13-18/h4-9,11-14H,10H2,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyMEPGYPCCBRRWSI-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.86
Rot. Bonds7

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

N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine (PubChem CID 46932873) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
PubChem CID46932873
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC NameN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C25H23N7O3S/c1-15-30-22(23-25(31-15)29-14-28-23)20-11-17(10-16-4-7-19(8-5-16)36(3,33)34)12-27-24(20)32-18-6-9-21(35-2)26-13-18/h4-9,11-14H,10H2,1-3H3,(H,27,32)(H,28,29,30,31)
InChIKeyMEPGYPCCBRRWSI-UHFFFAOYSA-N
XLogP3.86
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine (CID 46932873) is N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine is COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine?
The InChIKey is MEPGYPCCBRRWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-15-30-22(23-25(31-15)29-14-28-23)20-11-17(10-16-4-7-19(8-5-16)36(3,33)34)12-27-24(20)32-18-6-9-21(35-2)26-13-18/h4-9,11-14H,10H2,1-3H3,(H,27,32)(H,28,29,30,31).
What are the key properties of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine?
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine has a molecular weight of 501.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 46932873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).