3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol

C27H29N5O3 — CID 25255261

IUPAC3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2nc(Cc2ccccc2)n3C2CCCCO2)c1
InChIInChI=1S/C27H29N5O3/c33-21-10-6-9-20(18-21)24-25-26(30-27(29-24)31-12-15-34-16-13-31)32(23-11-4-5-14-35-23)22(28-25)17-19-7-2-1-3-8-19/h1-3,6-10,18,23,33H,4-5,11-17H2
InChIKeySIHCAMODPTUGCU-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.33
Rot. Bonds5

About 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol

3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol (PubChem CID 25255261) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol.

Molecular Properties

Compound Name3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol
PubChem CID25255261
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2nc(Cc2ccccc2)n3C2CCCCO2)c1
InChIInChI=1S/C27H29N5O3/c33-21-10-6-9-20(18-21)24-25-26(30-27(29-24)31-12-15-34-16-13-31)32(23-11-4-5-14-35-23)22(28-25)17-19-7-2-1-3-8-19/h1-3,6-10,18,23,33H,4-5,11-17H2
InChIKeySIHCAMODPTUGCU-UHFFFAOYSA-N
XLogP4.33
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol?
The IUPAC name of 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol (CID 25255261) is 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol.
What is the SMILES notation for 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol?
The canonical SMILES for 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2nc(Cc2ccccc2)n3C2CCCCO2)c1.
What is the InChIKey of 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol?
The InChIKey is SIHCAMODPTUGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c33-21-10-6-9-20(18-21)24-25-26(30-27(29-24)31-12-15-34-16-13-31)32(23-11-4-5-14-35-23)22(28-25)17-19-7-2-1-3-8-19/h1-3,6-10,18,23,33H,4-5,11-17H2.
What are the key properties of 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol?
3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol has a molecular weight of 471.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol is sourced from PubChem (CID 25255261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).