8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C23H27N9O4 — CID 1272752

IUPAC8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28)
InChIKeyIFMCHYUDLRXNAO-UHFFFAOYSA-N
MW493.53 g/mol
LogP-0.03
Rot. Bonds6

About 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1272752) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID1272752
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28)
InChIKeyIFMCHYUDLRXNAO-UHFFFAOYSA-N
XLogP-0.03
TPSA148.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 46786161
8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 4999473
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
7-[(4-chlorophenyl)methyl]-8-(5-hydroxypentoxy)-1,3-dimethylpurine-2,6-dione
CID 90403994
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
7-[(3,4-dichlorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 1276969
8-[(4-chlorophenyl)methoxy]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1303457
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 3843512

Frequently Asked Questions

What is the IUPAC name of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 1272752) is 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is IFMCHYUDLRXNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 493.53 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)methoxy]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1272752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).