7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C19H24N6O4 — CID 666725

IUPAC7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O4/c1-4-25-14(20-16-15(25)18(27)22(3)19(28)21(16)2)12-23-7-9-24(10-8-23)17(26)13-6-5-11-29-13/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyCIKVANLIKXSNJO-UHFFFAOYSA-N
MW400.44 g/mol
LogP0.00
Rot. Bonds4

About 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 666725) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID666725
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N6O4/c1-4-25-14(20-16-15(25)18(27)22(3)19(28)21(16)2)12-23-7-9-24(10-8-23)17(26)13-6-5-11-29-13/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyCIKVANLIKXSNJO-UHFFFAOYSA-N
XLogP0.00
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 666725) is 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CIKVANLIKXSNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-4-25-14(20-16-15(25)18(27)22(3)19(28)21(16)2)12-23-7-9-24(10-8-23)17(26)13-6-5-11-29-13/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 666725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).