(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H32N6O3 — CID 30264072

IUPAC(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1C
InChIInChI=1S/C24H32N6O3/c1-16-14-29(19-6-5-17(2)18(3)13-19)23-25-21-20(30(23)15-16)22(31)28(24(32)26(21)4)8-7-27-9-11-33-12-10-27/h5-6,13,16H,7-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyLIGIHTRZFDFDAN-INIZCTEOSA-N
MW452.56 g/mol
LogP1.63
Rot. Bonds4

About (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 30264072) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID30264072
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1C
InChIInChI=1S/C24H32N6O3/c1-16-14-29(19-6-5-17(2)18(3)13-19)23-25-21-20(30(23)15-16)22(31)28(24(32)26(21)4)8-7-27-9-11-33-12-10-27/h5-6,13,16H,7-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyLIGIHTRZFDFDAN-INIZCTEOSA-N
XLogP1.63
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 666914
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40892768
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450751
(7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929695
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51452726
9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 71962805
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16620558
9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604795
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
1,7-dimethyl-3-(2-morpholin-4-ylethyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16589508
(7R)-3-ethyl-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51528515

Frequently Asked Questions

What is the IUPAC name of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 30264072) is (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1C.
What is the InChIKey of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is LIGIHTRZFDFDAN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-16-14-29(19-6-5-17(2)18(3)13-19)23-25-21-20(30(23)15-16)22(31)28(24(32)26(21)4)8-7-27-9-11-33-12-10-27/h5-6,13,16H,7-12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 452.56 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 30264072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).