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

C46H46N10O4 — CID 123459664

IUPAC3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/2C23H23N5O2/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;1-16-5-7-17(8-6-16)14-28-15-24-21-20(18-3-2-4-19(29)13-18)25-23(26-22(21)28)27-9-11-30-12-10-27/h2-7,12-13,15,29H,8-11,14H2,1H3;2-8,13,15,29H,9-12,14H2,1H3
InChIKeyINNMNTAXLACSOK-UHFFFAOYSA-N
MW802.94 g/mol
LogP6.78
Rot. Bonds8

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

3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 123459664) has the molecular formula C46H46N10O4 and a molecular weight of 802.94 g/mol. Its IUPAC name is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID123459664
Molecular FormulaC46H46N10O4
Molecular Weight802.94 g/mol
Exact Mass802.37
IUPAC Name3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/2C23H23N5O2/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;1-16-5-7-17(8-6-16)14-28-15-24-21-20(18-3-2-4-19(29)13-18)25-23(26-22(21)28)27-9-11-30-12-10-27/h2-7,12-13,15,29H,8-11,14H2,1H3;2-8,13,15,29H,9-12,14H2,1H3
InChIKeyINNMNTAXLACSOK-UHFFFAOYSA-N
XLogP6.78
TPSA152.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

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
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-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
3-[7-(3-Hydroxyphenyl)-2,4-bis({[3-(morpholin-4-yl)propyl]amino})pteridin-6-yl]phenol
CID 17755302
3-[9-[1-[(6-Fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenol
CID 25073694
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
CID 25255554
3-[9-[(2,6-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255558

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-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;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 123459664) is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-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;3-[9-[(4-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;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Cc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.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;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is INNMNTAXLACSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23N5O2/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;1-16-5-7-17(8-6-16)14-28-15-24-21-20(18-3-2-4-19(29)13-18)25-23(26-22(21)28)27-9-11-30-12-10-27/h2-7,12-13,15,29H,8-11,14H2,1H3;2-8,13,15,29H,9-12,14H2,1H3.
What are the key properties of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 802.94 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 123459664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).