3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

C23H23N5O2 — CID 58102417

IUPAC3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H23N5O2/c1-16-4-2-5-17(12-16)14-28-15-24-21-20(18-6-3-7-19(29)13-18)25-23(26-22(21)28)27-8-10-30-11-9-27/h2-7,12-13,15,29H,8-11,14H2,1H3
InChIKeyWKANKEHCBVTEHF-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.39
Rot. Bonds4

About 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 58102417) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID58102417
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H23N5O2/c1-16-4-2-5-17(12-16)14-28-15-24-21-20(18-6-3-7-19(29)13-18)25-23(26-22(21)28)27-8-10-30-11-9-27/h2-7,12-13,15,29H,8-11,14H2,1H3
InChIKeyWKANKEHCBVTEHF-UHFFFAOYSA-N
XLogP3.39
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 58102417) is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is WKANKEHCBVTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-4-2-5-17(12-16)14-28-15-24-21-20(18-6-3-7-19(29)13-18)25-23(26-22(21)28)27-8-10-30-11-9-27/h2-7,12-13,15,29H,8-11,14H2,1H3.
What are the key properties of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 401.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 58102417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).