3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol

C21H28N6O2 — CID 25255262

IUPAC3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCCC(C)n1c(N(C)C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H28N6O2/c1-5-14(2)27-19-18(23-21(27)25(3)4)17(15-7-6-8-16(28)13-15)22-20(24-19)26-9-11-29-12-10-26/h6-8,13-14,28H,5,9-12H2,1-4H3
InChIKeyONNPPAIPRAGBQJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.07
Rot. Bonds5

About 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25255262) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25255262
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCCC(C)n1c(N(C)C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H28N6O2/c1-5-14(2)27-19-18(23-21(27)25(3)4)17(15-7-6-8-16(28)13-15)22-20(24-19)26-9-11-29-12-10-26/h6-8,13-14,28H,5,9-12H2,1-4H3
InChIKeyONNPPAIPRAGBQJ-UHFFFAOYSA-N
XLogP3.07
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol (CID 25255262) is 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol is CCC(C)n1c(N(C)C)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is ONNPPAIPRAGBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-14(2)27-19-18(23-21(27)25(3)4)17(15-7-6-8-16(28)13-15)22-20(24-19)26-9-11-29-12-10-26/h6-8,13-14,28H,5,9-12H2,1-4H3.
What are the key properties of 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 396.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-butan-2-yl-8-(dimethylamino)-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25255262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).