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

C25H24N8O2 — CID 59548297

IUPAC5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine
SMILESCOc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)cc1
InChIInChI=1S/C25H24N8O2/c1-15-31-22(23-25(32-15)30-14-29-23)20-10-16(11-26-17-4-7-19(34-2)8-5-17)12-28-24(20)33-18-6-9-21(35-3)27-13-18/h4-10,12-14,26H,11H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyXKBBPJOXPAOMEF-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.49
Rot. Bonds8

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

5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine (PubChem CID 59548297) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine
PubChem CID59548297
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine
SMILESCOc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)cc1
InChIInChI=1S/C25H24N8O2/c1-15-31-22(23-25(32-15)30-14-29-23)20-10-16(11-26-17-4-7-19(34-2)8-5-17)12-28-24(20)33-18-6-9-21(35-3)27-13-18/h4-10,12-14,26H,11H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyXKBBPJOXPAOMEF-UHFFFAOYSA-N
XLogP4.49
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine?
The IUPAC name of 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine (CID 59548297) is 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine is COc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine?
The InChIKey is XKBBPJOXPAOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-15-31-22(23-25(32-15)30-14-29-23)20-10-16(11-26-17-4-7-19(34-2)8-5-17)12-28-24(20)33-18-6-9-21(35-3)27-13-18/h4-10,12-14,26H,11H2,1-3H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine?
5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine has a molecular weight of 468.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]-N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)pyridin-2-amine is sourced from PubChem (CID 59548297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).