3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol

C46H44N10O5S — CID 143785474

IUPAC3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5nc(Cc5ccccc5)n6C5CCCCO5)c4)C3)nc3nc(-c4cccs4)[nH]c23)c1
InChIInChI=1S/C46H44N10O5S/c57-32-13-6-11-30(26-32)38-40-43(51-42(48-40)34-15-8-24-62-34)52-45(49-38)55-19-23-60-37(28-55)61-33-14-7-12-31(27-33)39-41-44(53-46(50-39)54-17-21-58-22-18-54)56(36-16-4-5-20-59-36)35(47-41)25-29-9-2-1-3-10-29/h1-3,6-15,24,26-27,36-37,57H,4-5,16-23,25,28H2,(H,48,49,51,52)
InChIKeyHFTOMVADXRGPMJ-UHFFFAOYSA-N
MW848.99 g/mol
LogP7.63
Rot. Bonds10

About 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol

3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol (PubChem CID 143785474) has the molecular formula C46H44N10O5S and a molecular weight of 848.99 g/mol. Its IUPAC name is 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol.

Molecular Properties

Compound Name3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol
PubChem CID143785474
Molecular FormulaC46H44N10O5S
Molecular Weight848.99 g/mol
Exact Mass848.32
IUPAC Name3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5nc(Cc5ccccc5)n6C5CCCCO5)c4)C3)nc3nc(-c4cccs4)[nH]c23)c1
InChIInChI=1S/C46H44N10O5S/c57-32-13-6-11-30(26-32)38-40-43(51-42(48-40)34-15-8-24-62-34)52-45(49-38)55-19-23-60-37(28-55)61-33-14-7-12-31(27-33)39-41-44(53-46(50-39)54-17-21-58-22-18-54)56(36-16-4-5-20-59-36)35(47-41)25-29-9-2-1-3-10-29/h1-3,6-15,24,26-27,36-37,57H,4-5,16-23,25,28H2,(H,48,49,51,52)
InChIKeyHFTOMVADXRGPMJ-UHFFFAOYSA-N
XLogP7.63
TPSA161.69 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol?
The IUPAC name of 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol (CID 143785474) is 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol.
What is the SMILES notation for 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol?
The canonical SMILES for 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5nc(Cc5ccccc5)n6C5CCCCO5)c4)C3)nc3nc(-c4cccs4)[nH]c23)c1.
What is the InChIKey of 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol?
The InChIKey is HFTOMVADXRGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O5S/c57-32-13-6-11-30(26-32)38-40-43(51-42(48-40)34-15-8-24-62-34)52-45(49-38)55-19-23-60-37(28-55)61-33-14-7-12-31(27-33)39-41-44(53-46(50-39)54-17-21-58-22-18-54)56(36-16-4-5-20-59-36)35(47-41)25-29-9-2-1-3-10-29/h1-3,6-15,24,26-27,36-37,57H,4-5,16-23,25,28H2,(H,48,49,51,52).
What are the key properties of 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol?
3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol has a molecular weight of 848.99 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[8-benzyl-2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenoxy]morpholin-4-yl]-8-thiophen-2-yl-7H-purin-6-yl]phenol is sourced from PubChem (CID 143785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).