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

C39H39BrN10O5S — CID 143785469

IUPAC3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5NC(c5cccs5)N6C5CCCCO5)c4)C3)nc3nc(Br)[nH]c23)c1
InChIInChI=1S/C39H39BrN10O5S/c40-37-42-32-30(23-6-3-8-25(51)20-23)43-38(46-34(32)45-37)49-14-18-54-29(22-49)55-26-9-4-7-24(21-26)31-33-36(47-39(44-31)48-12-16-52-17-13-48)50(28-11-1-2-15-53-28)35(41-33)27-10-5-19-56-27/h3-10,19-21,28-29,35,41,51H,1-2,11-18,22H2,(H,42,43,45,46)
InChIKeyAWALUGJRLSSPOW-UHFFFAOYSA-N
MW839.78 g/mol
LogP6.54
Rot. Bonds8

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

3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol (PubChem CID 143785469) has the molecular formula C39H39BrN10O5S and a molecular weight of 839.78 g/mol. Its IUPAC name is 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol.

Molecular Properties

Compound Name3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol
PubChem CID143785469
Molecular FormulaC39H39BrN10O5S
Molecular Weight839.78 g/mol
Exact Mass838.20
IUPAC Name3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5NC(c5cccs5)N6C5CCCCO5)c4)C3)nc3nc(Br)[nH]c23)c1
InChIInChI=1S/C39H39BrN10O5S/c40-37-42-32-30(23-6-3-8-25(51)20-23)43-38(46-34(32)45-37)49-14-18-54-29(22-49)55-26-9-4-7-24(21-26)31-33-36(47-39(44-31)48-12-16-52-17-13-48)50(28-11-1-2-15-53-28)35(41-33)27-10-5-19-56-27/h3-10,19-21,28-29,35,41,51H,1-2,11-18,22H2,(H,42,43,45,46)
InChIKeyAWALUGJRLSSPOW-UHFFFAOYSA-N
XLogP6.54
TPSA159.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.78
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol?
The IUPAC name of 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol (CID 143785469) is 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol.
What is the SMILES notation for 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol?
The canonical SMILES for 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOC(Oc4cccc(-c5nc(N6CCOCC6)nc6c5NC(c5cccs5)N6C5CCCCO5)c4)C3)nc3nc(Br)[nH]c23)c1.
What is the InChIKey of 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol?
The InChIKey is AWALUGJRLSSPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BrN10O5S/c40-37-42-32-30(23-6-3-8-25(51)20-23)43-38(46-34(32)45-37)49-14-18-54-29(22-49)55-26-9-4-7-24(21-26)31-33-36(47-39(44-31)48-12-16-52-17-13-48)50(28-11-1-2-15-53-28)35(41-33)27-10-5-19-56-27/h3-10,19-21,28-29,35,41,51H,1-2,11-18,22H2,(H,42,43,45,46).
What are the key properties of 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol?
3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol has a molecular weight of 839.78 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-bromo-2-[2-[3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-yl-7,8-dihydropurin-6-yl]phenoxy]morpholin-4-yl]-7H-purin-6-yl]phenol is sourced from PubChem (CID 143785469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).