2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine

C23H23N9 — CID 118410521

IUPAC2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CC(N)C4)nc32)c1
InChIInChI=1S/C23H23N9/c1-14-5-4-6-16(9-14)32-13-26-20-21(29-23(30-22(20)32)31-11-15(24)12-31)25-10-19-27-17-7-2-3-8-18(17)28-19/h2-9,13,15H,10-12,24H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyCJIFWARINGBKML-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.76
Rot. Bonds5

About 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine

2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine (PubChem CID 118410521) has the molecular formula C23H23N9 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine.

Molecular Properties

Compound Name2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
PubChem CID118410521
Molecular FormulaC23H23N9
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CC(N)C4)nc32)c1
InChIInChI=1S/C23H23N9/c1-14-5-4-6-16(9-14)32-13-26-20-21(29-23(30-22(20)32)31-11-15(24)12-31)25-10-19-27-17-7-2-3-8-18(17)28-19/h2-9,13,15H,10-12,24H2,1H3,(H,27,28)(H,25,29,30)
InChIKeyCJIFWARINGBKML-UHFFFAOYSA-N
XLogP2.76
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine?
The IUPAC name of 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine (CID 118410521) is 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine.
What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine?
The canonical SMILES for 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine is Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CC(N)C4)nc32)c1.
What is the InChIKey of 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine?
The InChIKey is CJIFWARINGBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9/c1-14-5-4-6-16(9-14)32-13-26-20-21(29-23(30-22(20)32)31-11-15(24)12-31)25-10-19-27-17-7-2-3-8-18(17)28-19/h2-9,13,15H,10-12,24H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine?
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine has a molecular weight of 425.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine is sourced from PubChem (CID 118410521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).