5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine

C29H30N8O2 — CID 66599964

IUPAC5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine
SMILESCOc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C29H30N8O2/c1-19-34-26(27-29(35-19)37(18-33-27)25-10-6-7-13-39-25)23-14-22(30-15-20-8-4-3-5-9-20)17-32-28(23)36-21-11-12-24(38-2)31-16-21/h3-5,8-9,11-12,14,16-18,25,30H,6-7,10,13,15H2,1-2H3,(H,32,36)
InChIKeyYKLIXKGGXFHWAZ-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.66
Rot. Bonds8

About 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine

5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine (PubChem CID 66599964) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine
PubChem CID66599964
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine
SMILESCOc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C29H30N8O2/c1-19-34-26(27-29(35-19)37(18-33-27)25-10-6-7-13-39-25)23-14-22(30-15-20-8-4-3-5-9-20)17-32-28(23)36-21-11-12-24(38-2)31-16-21/h3-5,8-9,11-12,14,16-18,25,30H,6-7,10,13,15H2,1-2H3,(H,32,36)
InChIKeyYKLIXKGGXFHWAZ-UHFFFAOYSA-N
XLogP5.66
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine?
The IUPAC name of 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine (CID 66599964) is 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine.
What is the SMILES notation for 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine?
The canonical SMILES for 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine is COc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine?
The InChIKey is YKLIXKGGXFHWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-19-34-26(27-29(35-19)37(18-33-27)25-10-6-7-13-39-25)23-14-22(30-15-20-8-4-3-5-9-20)17-32-28(23)36-21-11-12-24(38-2)31-16-21/h3-5,8-9,11-12,14,16-18,25,30H,6-7,10,13,15H2,1-2H3,(H,32,36).
What are the key properties of 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine?
5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine has a molecular weight of 522.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-2-N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]pyridine-2,5-diamine is sourced from PubChem (CID 66599964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).