9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide

C17H25ClN6O3 — CID 142689746

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(Cl)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C17H25ClN6O3/c1-3-22(4-2)16(27)24-14-17(18,13(25)21-15(24)26)19-9-23(14)12-7-10-5-6-11(8-12)20-10/h9-12,14,20H,3-8H2,1-2H3,(H,21,25,26)
InChIKeyBNIYSCRAPLDXKP-UHFFFAOYSA-N
MW396.88 g/mol
LogP0.89
Rot. Bonds3

About 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide

9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide (PubChem CID 142689746) has the molecular formula C17H25ClN6O3 and a molecular weight of 396.88 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide
PubChem CID142689746
Molecular FormulaC17H25ClN6O3
Molecular Weight396.88 g/mol
Exact Mass396.17
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide
SMILESCCN(CC)C(=O)N1C(=O)NC(=O)C2(Cl)N=CN(C3CC4CCC(C3)N4)C12
InChIInChI=1S/C17H25ClN6O3/c1-3-22(4-2)16(27)24-14-17(18,13(25)21-15(24)26)19-9-23(14)12-7-10-5-6-11(8-12)20-10/h9-12,14,20H,3-8H2,1-2H3,(H,21,25,26)
InChIKeyBNIYSCRAPLDXKP-UHFFFAOYSA-N
XLogP0.89
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-methyl-2,6-dioxo-4H-purine-3-carboxamide
CID 142689784
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-5-hydroxy-2,6-dioxo-4H-purine-3-carboxamide
CID 142689812
5-chloro-N,N-diethyl-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690148

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide (CID 142689746) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide.
What is the SMILES notation for 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide is CCN(CC)C(=O)N1C(=O)NC(=O)C2(Cl)N=CN(C3CC4CCC(C3)N4)C12.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide?
The InChIKey is BNIYSCRAPLDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O3/c1-3-22(4-2)16(27)24-14-17(18,13(25)21-15(24)26)19-9-23(14)12-7-10-5-6-11(8-12)20-10/h9-12,14,20H,3-8H2,1-2H3,(H,21,25,26).
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-N,N-diethyl-2,6-dioxo-4H-purine-3-carboxamide is sourced from PubChem (CID 142689746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).