2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one

C17H27N5O — CID 155122457

IUPAC2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one
SMILESCn1cnc2c(=O)[nH]c(C3(N)CCCCCCCCCC3)nc21
InChIInChI=1S/C17H27N5O/c1-22-12-19-13-14(22)20-16(21-15(13)23)17(18)10-8-6-4-2-3-5-7-9-11-17/h12H,2-11,18H2,1H3,(H,20,21,23)
InChIKeyWNQUBXZQKOLQSD-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.73
Rot. Bonds1

About 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one

2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one (PubChem CID 155122457) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one.

Molecular Properties

Compound Name2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one
PubChem CID155122457
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one
SMILESCn1cnc2c(=O)[nH]c(C3(N)CCCCCCCCCC3)nc21
InChIInChI=1S/C17H27N5O/c1-22-12-19-13-14(22)20-16(21-15(13)23)17(18)10-8-6-4-2-3-5-7-9-11-17/h12H,2-11,18H2,1H3,(H,20,21,23)
InChIKeyWNQUBXZQKOLQSD-UHFFFAOYSA-N
XLogP2.73
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one?
The IUPAC name of 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one (CID 155122457) is 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one.
What is the SMILES notation for 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one?
The canonical SMILES for 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one is Cn1cnc2c(=O)[nH]c(C3(N)CCCCCCCCCC3)nc21.
What is the InChIKey of 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one?
The InChIKey is WNQUBXZQKOLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-22-12-19-13-14(22)20-16(21-15(13)23)17(18)10-8-6-4-2-3-5-7-9-11-17/h12H,2-11,18H2,1H3,(H,20,21,23).
What are the key properties of 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one?
2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one has a molecular weight of 317.44 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one is sourced from PubChem (CID 155122457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).