3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol

C21H27N5O2 — CID 25255159

IUPAC3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESCCc1nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc2n1C(C)CC
InChIInChI=1S/C21H27N5O2/c1-4-14(3)26-17(5-2)22-19-18(15-7-6-8-16(27)13-15)23-21(24-20(19)26)25-9-11-28-12-10-25/h6-8,13-14,27H,4-5,9-12H2,1-3H3
InChIKeyBPBYETWVOWMOOD-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.57
Rot. Bonds5

About 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol

3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol (PubChem CID 25255159) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol.

Molecular Properties

Compound Name3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol
PubChem CID25255159
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESCCc1nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc2n1C(C)CC
InChIInChI=1S/C21H27N5O2/c1-4-14(3)26-17(5-2)22-19-18(15-7-6-8-16(27)13-15)23-21(24-20(19)26)25-9-11-28-12-10-25/h6-8,13-14,27H,4-5,9-12H2,1-3H3
InChIKeyBPBYETWVOWMOOD-UHFFFAOYSA-N
XLogP3.57
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol?
The IUPAC name of 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol (CID 25255159) is 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol.
What is the SMILES notation for 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol?
The canonical SMILES for 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol is CCc1nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc2n1C(C)CC.
What is the InChIKey of 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol?
The InChIKey is BPBYETWVOWMOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-14(3)26-17(5-2)22-19-18(15-7-6-8-16(27)13-15)23-21(24-20(19)26)25-9-11-28-12-10-25/h6-8,13-14,27H,4-5,9-12H2,1-3H3.
What are the key properties of 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol?
3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol has a molecular weight of 381.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol is sourced from PubChem (CID 25255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).