4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one

C18H26ClN7O2 — CID 58439193

IUPAC4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
SMILESCCn1c(CN2CC(=O)NC(C)(C)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H26ClN7O2/c1-4-26-12(9-24-10-13(27)23-18(2,3)11-24)20-14-15(21-17(19)22-16(14)26)25-5-7-28-8-6-25/h4-11H2,1-3H3,(H,23,27)
InChIKeyZPPNDOXFXGQVGY-UHFFFAOYSA-N
MW407.91 g/mol
LogP1.05
Rot. Bonds4

About 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one

4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one (PubChem CID 58439193) has the molecular formula C18H26ClN7O2 and a molecular weight of 407.91 g/mol. Its IUPAC name is 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
PubChem CID58439193
Molecular FormulaC18H26ClN7O2
Molecular Weight407.91 g/mol
Exact Mass407.18
IUPAC Name4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
SMILESCCn1c(CN2CC(=O)NC(C)(C)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C18H26ClN7O2/c1-4-26-12(9-24-10-13(27)23-18(2,3)11-24)20-14-15(21-17(19)22-16(14)26)25-5-7-28-8-6-25/h4-11H2,1-3H3,(H,23,27)
InChIKeyZPPNDOXFXGQVGY-UHFFFAOYSA-N
XLogP1.05
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one?
The IUPAC name of 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one (CID 58439193) is 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one is CCn1c(CN2CC(=O)NC(C)(C)C2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one?
The InChIKey is ZPPNDOXFXGQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O2/c1-4-26-12(9-24-10-13(27)23-18(2,3)11-24)20-14-15(21-17(19)22-16(14)26)25-5-7-28-8-6-25/h4-11H2,1-3H3,(H,23,27).
What are the key properties of 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one?
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one has a molecular weight of 407.91 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one is sourced from PubChem (CID 58439193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).