8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

C23H28N8O3 — CID 11213437

IUPAC8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C23H28N8O3/c1-27-20-19(21(32)28(2)23(27)33)31-10-8-18(25-22(31)26-20)24-9-11-29-12-14-30(15-13-29)16-6-4-5-7-17(16)34-3/h4-8,10H,9,11-15H2,1-3H3,(H,24,25,26)
InChIKeyQBQLALHPBJWYAP-UHFFFAOYSA-N
MW464.53 g/mol
LogP0.52
Rot. Bonds6

About 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11213437) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
PubChem CID11213437
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C23H28N8O3/c1-27-20-19(21(32)28(2)23(27)33)31-10-8-18(25-22(31)26-20)24-9-11-29-12-14-30(15-13-29)16-6-4-5-7-17(16)34-3/h4-8,10H,9,11-15H2,1-3H3,(H,24,25,26)
InChIKeyQBQLALHPBJWYAP-UHFFFAOYSA-N
XLogP0.52
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (CID 11213437) is 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1.
What is the InChIKey of 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QBQLALHPBJWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-27-20-19(21(32)28(2)23(27)33)31-10-8-18(25-22(31)26-20)24-9-11-29-12-14-30(15-13-29)16-6-4-5-7-17(16)34-3/h4-8,10H,9,11-15H2,1-3H3,(H,24,25,26).
What are the key properties of 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 464.53 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11213437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).