7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one

C23H29N7O3 — CID 70860026

IUPAC7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21
InChIInChI=1S/C23H29N7O3/c1-3-30-18-19(25-22(30)29-14-10-24-11-15-29)26-23(27(2)21(18)32)33-17-9-5-4-8-16(17)20(31)28-12-6-7-13-28/h4-5,8-9,24H,3,6-7,10-15H2,1-2H3
InChIKeyFVNCMFUXOWEATF-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.59
Rot. Bonds5

About 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one

7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one (PubChem CID 70860026) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one.

Molecular Properties

Compound Name7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
PubChem CID70860026
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
SMILESCCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21
InChIInChI=1S/C23H29N7O3/c1-3-30-18-19(25-22(30)29-14-10-24-11-15-29)26-23(27(2)21(18)32)33-17-9-5-4-8-16(17)20(31)28-12-6-7-13-28/h4-5,8-9,24H,3,6-7,10-15H2,1-2H3
InChIKeyFVNCMFUXOWEATF-UHFFFAOYSA-N
XLogP1.59
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
CID 70859793
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
CID 70859769
8-(2-aminoethylamino)-7-but-2-ynyl-1-methyl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one
CID 142878057
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
CID 70859725
(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
CID 57472672
[[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 57472678
7-benzyl-8-piperazin-1-yl-1-propylpurin-6-one
CID 142839254
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
CID 23070674
(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
CID 87803029

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one?
The IUPAC name of 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one (CID 70860026) is 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one.
What is the SMILES notation for 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one?
The canonical SMILES for 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one is CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCCC3)n(C)c(=O)c21.
What is the InChIKey of 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one?
The InChIKey is FVNCMFUXOWEATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-3-30-18-19(25-22(30)29-14-10-24-11-15-29)26-23(27(2)21(18)32)33-17-9-5-4-8-16(17)20(31)28-12-6-7-13-28/h4-5,8-9,24H,3,6-7,10-15H2,1-2H3.
What are the key properties of 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one?
7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one has a molecular weight of 451.53 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one is sourced from PubChem (CID 70860026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).