3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

C35H38N10O4 — CID 91188953

IUPAC3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCOCCn1cnc2c(-c3cccc(CCn4cnc5c(-c6cccc(O)c6)nc(N6CCOCC6)nc54)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H38N10O4/c1-47-15-10-45-23-37-30-28(38-34(41-33(30)45)42-11-16-48-17-12-42)25-5-2-4-24(20-25)8-9-44-22-36-31-29(26-6-3-7-27(46)21-26)39-35(40-32(31)44)43-13-18-49-19-14-43/h2-7,20-23,46H,8-19H2,1H3
InChIKeyZADPMRNRGUPMAY-UHFFFAOYSA-N
MW662.76 g/mol
LogP3.57
Rot. Bonds10

About 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 91188953) has the molecular formula C35H38N10O4 and a molecular weight of 662.76 g/mol. Its IUPAC name is 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID91188953
Molecular FormulaC35H38N10O4
Molecular Weight662.76 g/mol
Exact Mass662.31
IUPAC Name3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCOCCn1cnc2c(-c3cccc(CCn4cnc5c(-c6cccc(O)c6)nc(N6CCOCC6)nc54)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C35H38N10O4/c1-47-15-10-45-23-37-30-28(38-34(41-33(30)45)42-11-16-48-17-12-42)25-5-2-4-24(20-25)8-9-44-22-36-31-29(26-6-3-7-27(46)21-26)39-35(40-32(31)44)43-13-18-49-19-14-43/h2-7,20-23,46H,8-19H2,1H3
InChIKeyZADPMRNRGUPMAY-UHFFFAOYSA-N
XLogP3.57
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

3-(2-morpholino-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888918
3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
(3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070555
(3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070882
5-(9-(1-(4-methylbenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)pyridin-3-ol
CID 25071208
(3-(6-morpholino-9-(1-(pyridin-2-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 25071518
3-(6-morpholino-9-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073081
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
(3-(6-morpholino-9-(1-(4-(pyridin-4-yl)benzyl)piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 46224766
3-(6-morpholino-9-(piperidin-4-yl)-9H-purin-2-yl)phenol
CID 46225280

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 91188953) is 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is COCCn1cnc2c(-c3cccc(CCn4cnc5c(-c6cccc(O)c6)nc(N6CCOCC6)nc54)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is ZADPMRNRGUPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O4/c1-47-15-10-45-23-37-30-28(38-34(41-33(30)45)42-11-16-48-17-12-42)25-5-2-4-24(20-25)8-9-44-22-36-31-29(26-6-3-7-27(46)21-26)39-35(40-32(31)44)43-13-18-49-19-14-43/h2-7,20-23,46H,8-19H2,1H3.
What are the key properties of 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 662.76 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-[3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 91188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).